Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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5-(Acetylamino)-2-nitrobenzoic Acid

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Molecular Formula: C9H8N2O5

Natural Isotopic Abundance Mass: 224.1702200000

Mono-Isotopic Molecular Masses:

  • C12N14: 224.043321378
  • C13N14: 233.073514918
  • C12N15: 226.037391164
  • C13N15: 235.0675847043

InChI string: InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)

IUPAC: 5-acetamido-2-nitro-benzoic acid

PubChem Compound (CID): 78076
CAS Registry number: 4368-83-6
EINECS: 224-461-4

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,