Ketcher 11111517482D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    8.5015  -23.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015  -22.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3801  -24.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460  -24.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674  -23.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777  -24.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546  -25.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333  -25.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888  -25.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9119  -24.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333  -23.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991  -25.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309  -25.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119  -26.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
  7  6  1  0     0  0
  8  7  2  0     0  0
 12  7  1  0     0  0
  9  8  1  0     0  0
 10  9  2  0     0  0
 11 10  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
M  CHG  2  12   1  13  -1
M  END
> <ID>
CHEBI:90321

> <NAME>
3-(p-nitrophenyl)propanoic acid

> <DEFINITION>
A monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogen at the para position of the phennyl group has been replaced by a nitro group.

> <STAR>
3

> <SYNONYM>
beta-(p-nitrophenyl)propionic acid; beta-(p-nitrophenyl)propanoic acid; beta-(4-nitrophenyl)propionic acid; beta-(4-nitrophenyl)propanoic acid; 3-(p-nitrophenyl)propionic acid; 3-(4-nitrophenyl)propionic acid

> <IUPAC_NAME>
3-(4-nitrophenyl)propanoic acid

> <FORMULA>
C9H9NO4

> <MASS>
195.172

> <MONOISOTOPIC_MASS>
195.05316

> <CHARGE>
0

> <SMILES>
C(=O)(O)CCC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI>
InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)

> <INCHIKEY>
VZOPVJNBOQOLPN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
16642-79-8

> <CHEMIDPLUS>
16642-79-8

$$$$