Showing Compound Card for 5-Nitro-3-picoline (CDB006397)
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| Version | 1.0 | |||||||||||||||
| Created at | 2021-01-13 17:44:27 UTC | |||||||||||||||
| Updated at | 2021-01-13 17:44:28 UTC | |||||||||||||||
| CannabisDB ID | CDB006397 | |||||||||||||||
| Secondary Accession Numbers | Not Available | |||||||||||||||
| Cannabis Compound Identification | ||||||||||||||||
| Common Name | 5-Nitro-3-picoline | |||||||||||||||
| Description | 5-Nitro-3-picoline or 3-Methyl-5-nitropyridine also known as 5-Nitro-beta-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. 3-Methyl-5-nitropyridine 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. 5-Nitro-3-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 > Ref:DOI ). 5-Nitro-3-picoline is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI > Ref:DOI ). | |||||||||||||||
| Structure |  | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C6H6N2O2 | |||||||||||||||
| Average Molecular Weight | 138.126 | |||||||||||||||
| Monoisotopic Molecular Weight | 138.042927441 | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC1=CC(=CN=C1)N(=O)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C6H6N2O2/c1-5-2-6(8(9)10)4-7-3-5/h2-4H,1H3 | |||||||||||||||
| InChI Key | OQWXZZCTJZOSGH-UHFFFAOYSA-N | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Organic 1,3-dipolar compounds | |||||||||||||||
| Class | Allyl-type 1,3-dipolar organic compounds | |||||||||||||||
| Sub Class | Organic nitro compounds | |||||||||||||||
| Direct Parent | Nitroaromatic compounds | |||||||||||||||
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||
| External Descriptors | Not Available | |||||||||||||||
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| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
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| Pathways | Not Available | |||||||||||||||
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| Enzymes | Not Available | |||||||||||||||
| Transporters | Not Available | |||||||||||||||
| Metal Bindings | Not Available | |||||||||||||||
| Receptors | Not Available | |||||||||||||||
| Transcriptional Factors | Not Available | |||||||||||||||
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| HMDB ID | Not Available | |||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||
| Chemspider ID | 219278 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 250373 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
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| General References | Not Available | |||||||||||||||