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:


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Molecular Formula: C6H6N2O

Natural Isotopic Abundance Mass: 122.1246400000

Mono-Isotopic Molecular Masses:

  • C12N14: 122.048012825
  • C13N14: 128.068141852
  • C12N15: 124.042082611
  • C13N15: 128.068141852

InChI string: InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2

IUPAC: pyridine-3-carboxamide

PubChem Compound (CID): 936
KEGG Compound ID: C00153
ChemIDplus: 000098920
CAS Registry number: 37321-14-5 123574-63-0 78731-47-2 98-92-0
EINECS: 202-713-4
CCRIS: 1901
HSDB: 1237

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,