BMRB

Biological Magnetic Resonance Data Bank


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

5-(acetylamino)-2-nitrobenzoic Acid

Graphical representations:

5_acetylamino_2_nitrobenzoic_acid

View large 3D structure

Molecular Formula: C9H8N2O5

Natural Isotopic Abundance Mass: 224.1702200000

Mono-Isotopic Molecular Masses:

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

InChI string: InChI=1/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)/f/h10,13H

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, https://www.nature.com/articles/sdata201773)