Biological Magnetic Resonance Data Bank

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

Nitrosobenzene; Oxypeucedanin; Benzene, nitroso-; NOB


Graphical representations:


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Molecular Formula: C6H5NO

Natural Isotopic Abundance Mass: 107.11

Mono-Isotopic Molecular Masses:

  • C12N14: 107.0371137878
  • C13N14: 113.0572428146
  • C12N15: 108.034148681
  • C13N15: 114.0542777078

InChI string: InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H

PubChem Compound (CID): 11473
CAS Registry number: 586-96-9
MMCD: cq_04010
Beilstein Registry Number: 605688
MDL number: MFCD00002059
CAS Registry number: 586-96-9
Sigma-Aldrich: N24609_ALDRICH
ChEBI: CHEBI:27986
NMRShiftDB: 30000583
KEGG Compound ID: C06876
NIST: 3949634196

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,