
 3-nitro-4-(pyrrolidin-1-yl)benzoic acid

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.5326    2.1521   -0.8751 C   0  0  0  0  0
   -1.3797    3.3721    0.0138 C   0  0  0  0  0
    0.1125    3.6856   -0.0945 C   0  0  0  0  0
    0.7422    2.3771   -0.3073 N   0  0  0  0  0
   -0.2774    1.3504   -0.5472 C   0  0  0  0  0
    2.0806    2.0922   -0.1436 C   0  0  0  0  0
    3.1526    2.9958   -0.3041 C   0  0  0  0  0
    4.5083    2.6482   -0.1334 C   0  0  0  0  0
    4.8390    1.3432    0.2162 C   0  0  0  0  0
    3.8180    0.4121    0.3924 C   0  0  0  0  0
    2.4754    0.7836    0.2079 C   0  0  0  0  0
    6.2426    0.9010    0.3920 C   0  0  0  0  0
    6.6009   -0.1976    0.7715 O   0  0  0  0  0
    7.1273    1.8547    0.0577 O   0  0  0  0  0
    2.9326    4.3510   -0.7532 N   0  0  0  0  0
    2.9155    5.2343    0.1149 O   0  0  0  0  0
    2.8389    4.5358   -1.9756 O   0  0  0  0  0
   -2.4512    1.5925   -0.6804 H   0  0  0  0  0
   -1.5259    2.4519   -1.9301 H   0  0  0  0  0
   -1.6383    3.1177    1.0489 H   0  0  0  0  0
   -2.0071    4.2109   -0.3004 H   0  0  0  0  0
    0.2807    4.3380   -0.9573 H   0  0  0  0  0
    0.4635    4.1746    0.8198 H   0  0  0  0  0
   -0.0116    0.6882   -1.3782 H   0  0  0  0  0
   -0.4429    0.7547    0.3582 H   0  0  0  0  0
    5.2856    3.3932   -0.2909 H   0  0  0  0  0
    4.0525   -0.6150    0.6707 H   0  0  0  0  0
    1.7296    0.0083    0.3711 H   0  0  0  0  0
    8.0012    1.4297    0.1926 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 29  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
M  CHG  2  15   1  17  -1
M  END

>  <Chemical Name>
3-nitro-4-(pyrrolidin-1-yl)benzoic acid

>  <PubChem CID>
3671930

>  <Formula>
C11H12N2O4

>  <Molecular Weight>
236.227000

>  <IUPAC Name>
3-nitro-4-pyrrolidin-1-ylbenzoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCN(C1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CCN(C1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C11H12N2O4/c14-11(15)8-3-4-9(10(7-8)13(16)17)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,14,15)

>  <InChI Key>
MKTQASLRSMDHRE-UHFFFAOYSA-N

