
 4-(isopropylamino)-3-nitrobenzoic acid

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.6838    0.7996    2.2178 C   0  0  0  0  0
    2.9374    0.0816    0.8934 C   0  0  0  0  0
    1.6546   -0.5816    0.3930 C   0  0  0  0  0
    3.3822    1.0395   -0.1252 N   0  0  0  0  0
    4.7132    1.4730   -0.1578 C   0  0  0  0  0
    5.0961    2.8296   -0.2796 C   0  0  0  0  0
    6.4503    3.2169   -0.3403 C   0  0  0  0  0
    7.4535    2.2465   -0.2875 C   0  0  0  0  0
    7.0989    0.9010   -0.1775 C   0  0  0  0  0
    5.7511    0.5262   -0.1147 C   0  0  0  0  0
    8.8968    2.5883   -0.3519 C   0  0  0  0  0
    9.8168    1.7957   -0.4095 O   0  0  0  0  0
    9.1077    3.9157   -0.3202 O   0  0  0  0  0
    4.0931    3.9015   -0.3081 N   0  0  0  0  0
    4.4419    5.0214    0.0957 O   0  0  0  0  0
    2.9558    3.6334   -0.7236 O   0  0  0  0  0
    3.6018    1.2588    2.5995 H   0  0  0  0  0
    2.3200    0.0979    2.9760 H   0  0  0  0  0
    1.9379    1.5945    2.1057 H   0  0  0  0  0
    3.6750   -0.7113    1.0544 H   0  0  0  0  0
    0.8594    0.1548    0.2305 H   0  0  0  0  0
    1.2915   -1.3223    1.1130 H   0  0  0  0  0
    1.8306   -1.0934   -0.5597 H   0  0  0  0  0
    2.7042    1.7952   -0.2751 H   0  0  0  0  0
    6.7193    4.2677   -0.4319 H   0  0  0  0  0
    7.8683    0.1306   -0.1504 H   0  0  0  0  0
    5.5224   -0.5366   -0.0702 H   0  0  0  0  0
   10.0842    4.0056   -0.3471 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  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 25  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 28  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-(isopropylamino)-3-nitrobenzoic acid

>  <PubChem CID>
11708383

>  <Formula>
C10H12N2O4

>  <Molecular Weight>
224.216000

>  <IUPAC Name>


>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)NC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(C)NC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C10H12N2O4/c1-6(2)11-8-4-3-7(10(13)14)5-9(8)12(15)16/h3-6,11H,1-2H3,(H,13,14)

>  <InChI Key>
NUPCSJZDHMGMBF-UHFFFAOYSA-N

