Marvin  06230800112D          

  8  8  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  2  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <ID>
CHEBI:27986

> <NAME>
nitrosobenzene

> <DEFINITION>
A nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44191; CHEBI:7597; CHEBI:25564

> <SYNONYM>
NOB; nitrosobenzene; NITROSOBENZENE; Nitrosobenzene

> <IUPAC_NAME>
nitrosobenzene

> <FORMULA>
C6H5NO

> <MASS>
107.11004

> <MONOISOTOPIC_MASS>
107.03711

> <CHARGE>
0

> <SMILES>
O=Nc1ccccc1

> <INCHI>
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H

> <INCHIKEY>
NLRKCXQQSUWLCH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
586-96-9

> <REAXYS_REGISTRY_NUMBER>
605688

> <CHEMIDPLUS>
586-96-9

> <KEGG_COMPOUND_ACCESSION>
C06876

> <NIST_CHEMISTRY_WEBBOOK>
586-96-9

> <PDBECHEM_ACCESSION>
NBE

> <WIKIPEDIA_ACCESSION>
Nitrosobenzene

> <PUBMED_CITATION>
10198250; 10914691; 11304127; 15588915

$$$$