Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110079
Identification
Name: E-pyridine-3-aldoxime
Description:Not Available
Structure
Thumb
Synonyms:
Chemical Formula: C6H6N2O
Average Molecular Weight: 122.13
Monoisotopic Molecular Weight: 122.0480128251
InChI Key: YBKOPFQCLSPTPV-YVMONPNESA-N
InChI: InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5-
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C1(C(C=NO)=CC=CN=1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Pyridines and derivatives
Sub ClassNot Available
Direct Parent Pyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Aldoxime
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
  • a small molecule (EPYRIDALDOX)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer5371219 PubChem
Molecular Weight122.127 g/molPubChem
XLogP3-AA0.6 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count3 PubChem
Rotatable Bond Count1 PubChem
Exact Mass122.048 g/molPubChem
Monoisotopic Mass122.048 g/molPubChem
Topological Polar Surface Area45.5 A^2PubChem
Heavy Atom Count9 PubChem
Formal Charge0 PubChem
Complexity103 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count1 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 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
ChemSpider4521802
PubChem5371219