BMRB

Biological Magnetic Resonance Data Bank


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

Nitrobenzene

Graphical representations:

nitrobenzene image

Molecular Formula: C6 H5 N O2

Natural Isotopic Abundance Mass: 123.1094

Mono-Isotopic Molecular Masses:

  • C12N14: 123.0320284099
  • C13N14: 129.0521574367
  • C12N15: 124.0290633031
  • C13N15: 130.0491923299

InCHi String:

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
nitrobenzene

PubChem Substance (SID):   111677814   8144452   10539070
PubChem Compound (CID):   7416
KEGG: Compound ID   C06813
CAS Registry IDs:   98-95-3
PDB Chemical Component   NBZ
Miscellaneous Databases and IDs:   Sigma-Aldrich 06084_FLUKA   ChEBI CHEBI:27798   EPA DSSTox 33760   ZINC ZINC00896426   BioCyc BENZENE-NO2   NMRShiftDB 10005679   NIST Chemistry WebBook 2267087588   MMCD cq_03950   MDL MFCD00007043

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.