Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110458
Identification
Name: 3-cyanopyridine
Description:Not Available
Structure
Thumb
Synonyms:
Chemical Formula: C6H4N2
Average Molecular Weight: 104.11
Monoisotopic Molecular Weight: 104.0374481388
InChI Key: GZPHSAQLYPIAIN-UHFFFAOYSA-N
InChI: InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(C1(=CN=CC=C1))#N
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Pyridines and derivatives
Sub Class3-pyridinecarbonitriles
Direct Parent 3-pyridinecarbonitriles
Alternative Parents
Substituents
  • 3-pyridinecarbonitrile
  • Heteroaromatic compound
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
  • nitrile, pyridines (CHEBI:86556)
  • a nitrile (3-CYANOPYRIDINE)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight104.112 g/molPubChem
XLogP30.2 PubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count2 PubChem
Rotatable Bond Count0 PubChem
Exact Mass104.037 g/molPubChem
Monoisotopic Mass104.037 g/molPubChem
Topological Polar Surface Area36.7 A^2PubChem
Heavy Atom Count8 PubChem
Formal Charge0 PubChem
Complexity111 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Standard non-polar964.9 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CAS100-54-9
ChemSpider78
NCI17558
PubChem79