Marvin  06271310312D          

  9  9  0  0  0  0            999 V2000
    8.5253   -9.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108   -8.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   -9.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964  -10.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108  -10.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253  -10.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2398   -8.7887    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9542   -9.2012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2398   -7.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <ID>
CHEBI:73802

> <NAME>
1-nitrocyclohexene

> <DEFINITION>
A C-nitro compound that is cyclohexene substituted at position 1 by a nitro group.

> <STAR>
3

> <SYNONYM>
1-nitrocyclohexene; 1-Nitrocyclohex-1-ene

> <IUPAC_NAME>
1-nitrocyclohexene

> <FORMULA>
C6H9NO2

> <MASS>
127.14120

> <MONOISOTOPIC_MASS>
127.06333

> <CHARGE>
0

> <SMILES>
[O-][N+](=O)C1=CCCCC1

> <INCHI>
InChI=1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2

> <INCHIKEY>
DJBRXNRKYAWTBL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2562-37-0

> <REAXYS_REGISTRY_NUMBER>
2081350

> <CHEMIDPLUS>
2562-37-0

> <PDBECHEM_ACCESSION>
NYH

> <PUBMED_CITATION>
15632179; 20449486

$$$$