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: C10H10N2O

Natural Isotopic Abundance Mass: 174.1992

Mono-Isotopic Molecular Masses:

  • C12N14: 174.0793129535
  • C13N14: 184.1128613315
  • C12N15: 176.0733827399
  • C13N15: 186.1069311179

InChI string: InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)

PubChem Compound (CID): 397
Sigma-Aldrich: 286281_ALDRICH
ChEBI: CHEBI:16031
MMDB: 45523.5
NIST Chemistry WebBook: 1245580774
NIST: 1245580774
MMCD: cq_01641
MDL: MFCD00005641
PDB Compound ID: TSR

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,