Ketcher 01101911262D 1   1.00000     0.00000     0

 12 12  0     1  0            999 V2000
   14.9933   -6.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9933   -5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1273   -5.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1273   -7.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2612   -5.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2612   -6.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8593   -5.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7255   -5.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8593   -4.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3953   -7.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5292   -6.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3953   -8.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  2  7  1  0     0  0
  2  3  1  0     0  0
  1  4  1  0     0  0
  3  5  2  0     0  0
  4  6  2  0     0  0
  5  6  1  0     0  0
  6 10  1  0     0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
M  CHG  3   8  -1  10   1  11  -1
M  END
> <ID>
CHEBI:142863

> <NAME>
4-nitrobenzoate

> <DEFINITION>
A member of the class of benzoates resulting from the deprotonation of the carboxy group of 4-nitrobenzoic acid.

> <STAR>
3

> <SYNONYM>
p-nitrobenzoate; 4NBZate; 4-nitrobenzoate

> <FORMULA>
C7H4NO4

> <MASS>
166.111

> <MONOISOTOPIC_MASS>
166.01458

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1

> <INCHIKEY>
OTLNPYWUJOZPPA-UHFFFAOYSA-M

> <METACYC_ACCESSION>
CPD-704

$$$$