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

4-Nitrocatechol; 4-NITROPYROCATECHOL


Graphical representations:

4-Nitrocatechol image

View large 3D structure

Molecular Formula: C6 H5 N O4

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

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

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC cas: IUPAC systematic

PubChem Substance (SID):   85165071   161710   5299
PubChem Compound (CID):   1751
KEGG: Compound ID   C02235
CAS Registry IDs:   3316-09-4
PDB Chemical Component   4NC
Miscellaneous Databases and IDs:   ChemIDplus 003316094   EINECS 222-009-0

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,