Marvin  02041116392D          

 10 10  0  0  0  0            999 V2000
    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  5  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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9 10  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <ID>
CHEBI:16260

> <NAME>
2-nitrophenol

> <DEFINITION>
A member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11631; CHEBI:1225; CHEBI:19726

> <SYNONYM>
o-nitrophenol; o-hydroxynitrobenzene; 2-Nitrophenol; 2-hydroxynitrobenzene

> <IUPAC_NAME>
2-nitrophenol

> <FORMULA>
C6H5NO3

> <MASS>
139.10880

> <MONOISOTOPIC_MASS>
139.02694

> <CHARGE>
0

> <SMILES>
Oc1ccccc1[N+]([O-])=O

> <INCHI>
InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H

> <INCHIKEY>
IQUPABOKLQSFBK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
775403

> <CAS_REGISTRY_NUMBER>
88-75-5

> <GMELIN_REGISTRY_NUMBER>
101867

> <REAXYS_REGISTRY_NUMBER>
775403

> <CHEMIDPLUS>
88-75-5

> <KEGG_COMPOUND_ACCESSION>
C01988

> <METACYC_ACCESSION>
CPD-258

> <NIST_CHEMISTRY_WEBBOOK>
88-75-5

> <PUBMED_CITATION>
23796307; 24347320

$$$$