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

Graphical representations:

5-(Acetylamino)-2-nitrobenzoic acid image

View large 3D structure

Molecular Formula: C9 H8 N2 O5

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)

isomeric and canonical SMILES: CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
5-acetamido-2-nitro-benzoic acid

PubChem Substance (SID):   85164997   655125
PubChem Compound (CID):   78076
KEGG: Compound ID   n/a
CAS Registry IDs:   4368-83-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   EINECS 224-461-4

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,