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: C7H16N2O

Natural Isotopic Abundance Mass: 144.21474

Mono-Isotopic Molecular Masses:

  • C12N14: 144.1262631461
  • C13N14: 151.1497470107
  • C12N15: 146.1203329325
  • C13N15: 153.1438167971

InChI string: InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2

PubChem Compound (CID): 61055
CAS Registry number: 123-00-2
CAS Registry number: 123-00-2
Sigma-Aldrich: A9028_SIGMA
ChemSpider: 13441917
NMRShiftDB: 89239
ChemDB: 4260401
NIST Chemistry WebBook: 2392840155
NIST: 2392840155

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,