Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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4_Nitrocatechol synonyms



Graphical representations:


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Molecular Formula: C6H5NO4

Natural Isotopic Abundance Mass: 155.1082000000

Mono-Isotopic Molecular Masses:

  • C12N14: 155.021857654
  • C13N14: 161.041986681
  • C12N15: 156.018892547
  • C13N15: 162.0390215741

InChI string: InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H

IUPAC: 4-nitrobenzene-1,2-diol

PubChem Compound (CID): 1751
KEGG Compound ID: C02235
ChemIDplus: 003316094
CAS Registry number: 3316-09-4
EINECS: 222-009-0
PDB Compound ID: 4NC

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,