
 4-(methylamino)-3-nitrobenzoic acid

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.3167   -0.6888   -0.0808 C   0  0  0  0  0
    1.9063    0.7039   -0.1755 N   0  0  0  0  0
    2.8772    1.7173   -0.2360 C   0  0  0  0  0
    2.5851    3.0643    0.0868 C   0  0  0  0  0
    3.5288    4.0986   -0.0550 C   0  0  0  0  0
    4.7962    3.8070   -0.5586 C   0  0  0  0  0
    5.0994    2.4956   -0.9300 C   0  0  0  0  0
    4.1493    1.4748   -0.7828 C   0  0  0  0  0
    5.8391    4.8466   -0.7260 C   0  0  0  0  0
    6.9537    4.6697   -1.1806 O   0  0  0  0  0
    5.4357    6.0561   -0.3024 O   0  0  0  0  0
    1.2714    3.4346    0.6125 N   0  0  0  0  0
    0.8128    4.5373    0.2793 O   0  0  0  0  0
    0.7101    2.6378    1.3806 O   0  0  0  0  0
    1.4301   -1.3116    0.0746 H   0  0  0  0  0
    2.9895   -0.8464    0.7677 H   0  0  0  0  0
    2.7937   -1.0320   -1.0033 H   0  0  0  0  0
    1.1741    0.9205    0.5113 H   0  0  0  0  0
    3.2719    5.1194    0.2234 H   0  0  0  0  0
    6.0758    2.2566   -1.3485 H   0  0  0  0  0
    4.4314    0.4800   -1.1204 H   0  0  0  0  0
    6.2068    6.6393   -0.4658 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 22  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
M  CHG  2  12   1  14  -1
M  END

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

>  <PubChem CID>
283475

>  <Formula>
C8H8N2O4

>  <Molecular Weight>
196.162000

>  <IUPAC Name>


>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
CNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)

>  <InChI Key>
KSMLIIWEQBYUKA-UHFFFAOYSA-N

