Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


View large 3D structure

Molecular Formula: C9H10N2

Natural Isotopic Abundance Mass: 146.1891

Mono-Isotopic Molecular Masses:

  • C12N14: 146.0843983314
  • C13N14: 155.1145918716
  • C12N15: 148.0784681178
  • C13N15: 157.108661658

InChI string: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)

Beilstein Registry Number: 116595
CAS Registry number: 582-60-5
CAS Registry number: 582-60-5
ChEBI: CHEBI:15890
ChemSpider: 13784851
EC Number: 209-488-1
KEGG Compound ID: C03114
MDL number: MFCD00005603
MMCD: cq_01883
NIST: 1732280142
NMRShiftDB: 20132890
PubChem Compound (CID): 675
Sigma-Aldrich: D147206_ALDRICH
ZINC: ZINC00388593

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,