Showing Compound Card for 4-Methyl-N-pyridin-2-yl-2,3-dihydropyrrole (CDB005708)

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Record Information
Version1.0
Created at2020-04-27 16:47:44 UTC
Updated at2021-01-04 18:49:10 UTC
CannabisDB IDCDB005708
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Methyl-N-pyridin-2-yl-2,3-dihydropyrrole
Description4-Methyl-N-(pyridin-2-yl)-2,3-dihydropyrrole or 2-(4-methyl-2,3-dihydro-1H-pyrrol-1-yl)pyridine is a methylated derivative of N-pyridin-2-yl-2,3-dihydropyrrole in which the methyl substituent positioning at C-4 of the pyrrole ring. 4-Methyl-N-pyridin-2-yl-2,3-dihydropyrrole is one of several structural isomers of Methyl-N-pyridin-2-yl-2,3-dihydropyrrole wherein the methyl group is substituted at different positions of the pyridine and pyrrole rings. 4-Methyl-N-(pyridin-2-yl)-2,3-dihydropyrrole is formed during the combustion of cannabis and can be found in cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H12N2
Average Molecular Weight160.22
Monoisotopic Molecular Weight160.1
IUPAC Name2-(4-methyl-2,3-dihydro-1H-pyrrol-1-yl)pyridine
Traditional Name2-(3-methyl-4,5-dihydropyrrol-1-yl)pyridine
CAS Registry NumberNot Available
SMILES
CC1=CN(CC1)C1=CC=CC=N1
InChI Identifier
InChI=1S/C10H12N2/c1-9-5-7-12(8-9)10-4-2-3-6-11-10/h2-4,6,8H,5,7H2,1H3
InChI KeySMSRYMZNYBMKBE-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.18ALOGPS
logP2.12ChemAxon
logS-0.31ALOGPS
pKa (Strongest Basic)5.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area16.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.56 m³·mol⁻¹ChemAxon
Polarizability18.42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available