BMRB

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

Nitrosobenzene synonyms

Nitrosobenzene; Oxypeucedanin; nitrosobenzene; Benzene, nitroso-; NOB

Wikipedia:

Graphical representations:

nitrosobenzene image

View large 3D structure

Molecular Formula: C6 H5 N O

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

canonical and isomeric SMILES: C1=CC=C(C=C1)N=O

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

PubChem Substance (SID):   144080926   24897573   840769
PubChem Compound (CID):   11473
KEGG: Compound ID   C06876
CAS Registry IDs:   586-96-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 586-96-9   MMCD cq_04010   Beilstein Registry Number 605688   MDL number MFCD00002059   Sigma-Aldrich N24609_ALDRICH   ChEBI CHEBI:27986   BioCyc NITROSOBENZENE   NMRShiftDB 30000583   NIST 3949634196

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