| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:43:57 UTC |
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| Updated at | 2021-01-04 18:49:07 UTC |
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| CannabisDB ID | CDB005670 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Nitropicoline |
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| Description | 3-Nitro-2-picoline or 2-Methyl-3-nitropyridine also known as 3-Nitro-alpha-picoline belongs to the class of organic compounds known as nitroaromatic compounds. These are C-nitro compounds wherein the nitro group is C-substituted with an aromatic group. 2-Methyl-3-nitropyridine or 3-Nitro-2-picoline is also classified as a nitropicoline. Picoline is a methyl derivative of pyridine and there are three different isomers of picoline- alpha, beta and gamma. They differ in the position of the methyl in the pyridine ring with the alpha isoform having the methyl group at C-2, in beta isoform at C-3 and in the gamma isoform positioning at C-4. 3-Nitro-2-picoline is one of several structural isomers of methylpicoline wherein the nitro group is substituted at different positions of the pyridine ring. Nitropicolines are found in cannabis smoke ( Ref:DOI ). 3-Nitro-2-picoline is formed during the combustion of cannabis. |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C6H6N2O2 |
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| Average Molecular Weight | 138.13 |
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| Monoisotopic Molecular Weight | 138.0429 |
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| IUPAC Name | 2-methyl-3-nitropyridine |
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| Traditional Name | 2-methyl-3-nitropyridine |
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| CAS Registry Number | 18699-87-1 |
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| SMILES | CC1=C(C=CC=N1)[N+]([O-])=O |
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| InChI Identifier | InChI=1S/C6H6N2O2/c1-5-6(8(9)10)3-2-4-7-5/h2-4H,1H3 |
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| InChI Key | CCFGTKQIRWHYTB-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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| Ontology |
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Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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| Spectra |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 291743 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 329360 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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