Showing Compound Card for 5-Nitro-3-picoline (CDB006397)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Not Available
Record Information
Version1.0
Created at2021-01-13 17:44:27 UTC
Updated at2021-01-13 17:44:28 UTC
CannabisDB IDCDB006397
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5-Nitro-3-picoline
Description5-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
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC6H6N2O2
Average Molecular Weight138.126
Monoisotopic Molecular Weight138.042927441
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot 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 KeyOQWXZZCTJZOSGH-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
  • Azacycle
  • Organoheterocyclic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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
Spectra
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 ID219278
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound250373
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available