
 4-(allylamino)-3-nitrobenzoic acid

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6047   -1.7309    1.5040 C   0  0  0  0  0
    3.8691   -0.8829    0.5001 C   0  0  0  0  0
    5.0827   -0.0087    0.4196 C   0  0  0  0  0
    4.6344    1.3352    0.0796 N   0  0  0  0  0
    5.5715    2.3794   -0.0260 C   0  0  0  0  0
    5.2215    3.7456    0.1277 C   0  0  0  0  0
    6.1567    4.7794   -0.0845 C   0  0  0  0  0
    7.4588    4.4732   -0.4840 C   0  0  0  0  0
    7.8186    3.1400   -0.6741 C   0  0  0  0  0
    6.8851    2.1174   -0.4599 C   0  0  0  0  0
    8.4151    5.5836   -0.7061 C   0  0  0  0  0
    8.1780    6.7641   -0.5374 O   0  0  0  0  0
    9.6172    5.1609   -1.1315 O   0  0  0  0  0
    3.8678    4.1470    0.5441 N   0  0  0  0  0
    3.5220    5.3183    0.3277 O   0  0  0  0  0
    3.1572    3.3064    1.1146 O   0  0  0  0  0
    2.7100   -2.3457    1.4864 H   0  0  0  0  0
    4.2766   -1.8485    2.3482 H   0  0  0  0  0
    3.1704   -0.8191   -0.3315 H   0  0  0  0  0
    5.7294   -0.4178   -0.3625 H   0  0  0  0  0
    5.6264    0.0014    1.3719 H   0  0  0  0  0
    3.8244    1.6094    0.6485 H   0  0  0  0  0
    5.8758    5.8231    0.0546 H   0  0  0  0  0
    8.8212    2.8758   -1.0044 H   0  0  0  0  0
    7.2159    1.1024   -0.6640 H   0  0  0  0  0
   10.1325    5.9880   -1.2415 H   0  0  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 26  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
M  CHG  2  14   1  16  -1
M  END

>  <Chemical Name>
4-(allylamino)-3-nitrobenzoic acid

>  <PubChem CID>
11715531

>  <Formula>
C10H10N2O4

>  <Molecular Weight>
222.200000

>  <IUPAC Name>
3-nitro-4-(prop-2-enylamino)benzoic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C=CCNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
C=CCNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C10H10N2O4/c1-2-5-11-8-4-3-7(10(13)14)6-9(8)12(15)16/h2-4,6,11H,1,5H2,(H,13,14)

>  <InChI Key>
CLXPQLMFDNLGKL-UHFFFAOYSA-N

