Showing Compound Card for Nitropicoline (CDB005670)

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Record Information
Version1.0
Created at2020-04-27 16:43:57 UTC
Updated at2021-01-04 18:49:07 UTC
CannabisDB IDCDB005670
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameNitropicoline
Description3-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.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC6H6N2O2
Average Molecular Weight138.13
Monoisotopic Molecular Weight138.0429
IUPAC Name2-methyl-3-nitropyridine
Traditional Name2-methyl-3-nitropyridine
CAS Registry Number18699-87-1
SMILES
CC1=C(C=CC=N1)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H6N2O2/c1-5-6(8(9)10)3-2-4-7-5/h2-4H,1H3
InChI KeyCCFGTKQIRWHYTB-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.
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentNitroaromatic compounds
Alternative Parents
Substituents
  • Nitroaromatic compound
  • Methylpyridine
  • Pyridine
  • Heteroaromatic compound
  • Organic oxoazanium
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Azacycle
  • Organic nitrogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organic oxide
  • Organic oxygen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP1.01ALOGPS
logP0.83ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)1.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area56.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.81 m³·mol⁻¹ChemAxon
Polarizability12.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 ID291743
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound329360
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available