
 4-(butylamino)-3-nitrobenzoic acid

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.5482    0.5253    4.5930 C   0  0  0  0  0
    4.4605    0.3407    3.0865 C   0  0  0  0  0
    4.9575    1.5773    2.3377 C   0  0  0  0  0
    4.8391    1.3916    0.8247 C   0  0  0  0  0
    5.2920    2.5807    0.1130 N   0  0  0  0  0
    6.6321    2.9469   -0.0107 C   0  0  0  0  0
    7.0562    4.2923   -0.1496 C   0  0  0  0  0
    8.4134    4.6311   -0.3357 C   0  0  0  0  0
    9.3769    3.6238   -0.3971 C   0  0  0  0  0
    8.9848    2.2925   -0.2737 C   0  0  0  0  0
    7.6352    1.9648   -0.0820 C   0  0  0  0  0
   10.8136    3.9206   -0.6045 C   0  0  0  0  0
   11.6746    3.1119   -0.8967 O   0  0  0  0  0
   11.1042    5.2146   -0.3874 O   0  0  0  0  0
    6.1031    5.4072   -0.0581 N   0  0  0  0  0
    6.5427    6.5040    0.3159 O   0  0  0  0  0
    4.9157    5.1946   -0.3465 O   0  0  0  0  0
    4.2014   -0.3773    5.1059 H   0  0  0  0  0
    3.9248    1.3632    4.9220 H   0  0  0  0  0
    5.5788    0.7193    4.9060 H   0  0  0  0  0
    3.4209    0.1294    2.8106 H   0  0  0  0  0
    5.0570   -0.5324    2.7965 H   0  0  0  0  0
    6.0003    1.7763    2.6140 H   0  0  0  0  0
    4.3775    2.4561    2.6461 H   0  0  0  0  0
    3.7842    1.2352    0.5665 H   0  0  0  0  0
    5.3635    0.4907    0.4912 H   0  0  0  0  0
    4.6351    3.3646    0.1682 H   0  0  0  0  0
    8.7134    5.6727   -0.4387 H   0  0  0  0  0
    9.7242    1.4949   -0.3316 H   0  0  0  0  0
    7.3864    0.9095   -0.0182 H   0  0  0  0  0
   12.0754    5.2682   -0.5141 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  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  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-(butylamino)-3-nitrobenzoic acid

>  <PubChem CID>
2829816

>  <Formula>
C11H14N2O4

>  <Molecular Weight>
238.243000

>  <IUPAC Name>


>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
CCCCNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

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

>  <InChI Key>
PATRMRVHZVOHEB-UHFFFAOYSA-N

