
 4-(cyclopropylamino)-3-nitrobenzoic acid

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6055    0.6015    1.6516 C   0  0  0  0  0
    2.4145   -0.6251    1.9446 C   0  0  0  0  0
    2.4435   -0.0210    0.5670 C   0  0  0  0  0
    3.6173    0.6926    0.0602 N   0  0  0  0  0
    4.8848    0.0660   -0.0307 C   0  0  0  0  0
    6.1076    0.7771    0.0095 C   0  0  0  0  0
    7.3444    0.1096   -0.1030 C   0  0  0  0  0
    7.3787   -1.2765   -0.2766 C   0  0  0  0  0
    6.1814   -1.9898   -0.3499 C   0  0  0  0  0
    4.9560   -1.3245   -0.2362 C   0  0  0  0  0
    8.6527   -2.0272   -0.3865 C   0  0  0  0  0
    8.7585   -3.2302   -0.5275 O   0  0  0  0  0
    9.7312   -1.2300   -0.3087 O   0  0  0  0  0
    6.1435    2.2374    0.2049 N   0  0  0  0  0
    7.2400    2.8063    0.1002 O   0  0  0  0  0
    5.0843    2.8238    0.4763 O   0  0  0  0  0
    0.5293    0.4977    1.5840 H   0  0  0  0  0
    1.9343    1.5363    2.0908 H   0  0  0  0  0
    1.8888   -1.5640    2.0722 H   0  0  0  0  0
    3.2896   -0.5178    2.5744 H   0  0  0  0  0
    1.9052   -0.5432   -0.2204 H   0  0  0  0  0
    3.6819    1.6844    0.3178 H   0  0  0  0  0
    8.2796    0.6646   -0.0507 H   0  0  0  0  0
    6.1912   -3.0689   -0.4981 H   0  0  0  0  0
    4.0452   -1.9147   -0.3161 H   0  0  0  0  0
   10.4912   -1.8442   -0.3939 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  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
  2 20  1  0  0  0
  3  4  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-(cyclopropylamino)-3-nitrobenzoic acid

>  <PubChem CID>
4992776

>  <Formula>
C10H10N2O4

>  <Molecular Weight>
222.200000

>  <IUPAC Name>
4-(cyclopropylamino)-3-nitrobenzoic acid

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CC1NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C10H10N2O4/c13-10(14)6-1-4-8(11-7-2-3-7)9(5-6)12(15)16/h1,4-5,7,11H,2-3H2,(H,13,14)

>  <InChI Key>
IKTICLQCJRBVRS-UHFFFAOYSA-N

