Biological Magnetic Resonance Data Bank

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


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Molecular Formula: C10H12N2O

Natural Isotopic Abundance Mass: 176.21508

Mono-Isotopic Molecular Masses:

  • C12N14: 176.0949630177
  • C13N14: 186.1285113957
  • C12N15: 178.0890328041
  • C13N15: 188.1225811821

InChI string: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2

PubChem Compound (CID): 5202
CAS Registry number: 50-67-9
MMCD: cq_00526
CAS Registry number: 50-67-9
ChemIDplus: 000050679
EINECS: 200-058-9
KEGG Compound ID: C00780
NIAID: 166243
Beilstein Handbook Reference: 5-22-12-00016
NCGC: NCGC00142449-02
NIST: 470768363
PDB Compound ID: SRO

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,