
 4-(sec-butylamino)-3-nitrobenzoic acid

 31 31  0  0  0  0  0  0  0  0999 V2000
    5.4134   -0.3147    3.0429 C   0  0  0  0  0
    4.7860    0.6971    2.0942 C   0  0  0  0  0
    5.2325    0.5210    0.6311 C   0  0  0  0  0
    4.7647   -0.8111    0.0405 C   0  0  0  0  0
    4.6512    1.5939   -0.1912 N   0  0  0  0  0
    5.2830    2.8418   -0.2650 C   0  0  0  0  0
    4.6168    4.0773   -0.0825 C   0  0  0  0  0
    5.2977    5.3061   -0.1950 C   0  0  0  0  0
    6.6605    5.3229   -0.5026 C   0  0  0  0  0
    7.3325    4.1171   -0.7023 C   0  0  0  0  0
    6.6511    2.9001   -0.5849 C   0  0  0  0  0
    7.4266    6.5859   -0.6335 C   0  0  0  0  0
    8.5754    6.6832   -1.0224 O   0  0  0  0  0
    6.7216    7.6593   -0.2434 O   0  0  0  0  0
    3.1887    4.1322    0.2674 N   0  0  0  0  0
    2.7662    5.1746    0.7876 O   0  0  0  0  0
    2.4844    3.1390    0.0333 O   0  0  0  0  0
    5.1284   -0.0884    4.0756 H   0  0  0  0  0
    6.5062   -0.2875    2.9803 H   0  0  0  0  0
    5.0787   -1.3335    2.8251 H   0  0  0  0  0
    5.0560    1.7022    2.4402 H   0  0  0  0  0
    3.6937    0.6294    2.1673 H   0  0  0  0  0
    6.3273    0.5321    0.5864 H   0  0  0  0  0
    3.6780   -0.9231    0.1213 H   0  0  0  0  0
    5.2361   -1.6596    0.5445 H   0  0  0  0  0
    5.0246   -0.8734   -1.0221 H   0  0  0  0  0
    3.6338    1.6639   -0.0699 H   0  0  0  0  0
    4.7689    6.2475   -0.0490 H   0  0  0  0  0
    8.3907    4.1129   -0.9603 H   0  0  0  0  0
    7.2048    1.9853   -0.7880 H   0  0  0  0  0
    7.3431    8.4090   -0.3525 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  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 28  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 30  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 31  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>
4-(sec-butylamino)-3-nitrobenzoic acid

>  <PubChem CID>
11528819

>  <Formula>
C11H14N2O4

>  <Molecular Weight>
238.243000

>  <IUPAC Name>
4-(butan-2-ylamino)-3-nitrobenzoic acid

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C11H14N2O4/c1-3-7(2)12-9-5-4-8(11(14)15)6-10(9)13(16)17/h4-7,12H,3H2,1-2H3,(H,14,15)

>  <InChI Key>
DQBNOZHZXARJLB-UHFFFAOYSA-N

