
 4-(1-ETHYL-PROPYLAMINO)-3-NITRO-BENZOIC ACID

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.8734    0.7150   -1.1030 C   0  0  0  0  0
    2.3667    0.9950   -1.0124 C   0  0  0  0  0
    2.7952    1.6682    0.3064 C   0  0  0  0  0
    2.5670    0.7534    1.5265 C   0  0  0  0  0
    2.9140    1.4401    2.8443 C   0  0  0  0  0
    4.2295    1.9632    0.2318 N   0  0  0  0  0
    4.7820    3.0712   -0.4018 C   0  0  0  0  0
    6.0607    3.0494   -1.0122 C   0  0  0  0  0
    6.6276    4.1964   -1.6021 C   0  0  0  0  0
    5.9263    5.4012   -1.5833 C   0  0  0  0  0
    4.6697    5.4539   -0.9800 C   0  0  0  0  0
    4.1103    4.3048   -0.4038 C   0  0  0  0  0
    6.4770    6.6433   -2.1747 C   0  0  0  0  0
    6.0401    7.7640   -2.0114 O   0  0  0  0  0
    7.5305    6.4042   -2.9742 O   0  0  0  0  0
    6.8440    1.8079   -1.0916 N   0  0  0  0  0
    7.6415    1.6965   -2.0345 O   0  0  0  0  0
    6.6609    0.9379   -0.2275 O   0  0  0  0  0
    0.6125    0.4003   -2.1186 H   0  0  0  0  0
    0.2876    1.6082   -0.8648 H   0  0  0  0  0
    0.5744   -0.0895   -0.4244 H   0  0  0  0  0
    2.6406    1.6434   -1.8543 H   0  0  0  0  0
    2.9179    0.0572   -1.1565 H   0  0  0  0  0
    2.2027    2.5766    0.4560 H   0  0  0  0  0
    3.1712   -0.1574    1.4315 H   0  0  0  0  0
    1.5190    0.4398    1.5782 H   0  0  0  0  0
    3.9364    1.8313    2.8456 H   0  0  0  0  0
    2.8297    0.7289    3.6725 H   0  0  0  0  0
    2.2288    2.2717    3.0400 H   0  0  0  0  0
    4.8160    1.1227    0.2130 H   0  0  0  0  0
    7.6122    4.1507   -2.0652 H   0  0  0  0  0
    4.1165    6.3915   -0.9445 H   0  0  0  0  0
    3.1433    4.4129    0.0807 H   0  0  0  0  0
    7.7707    7.2861   -3.3277 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  6  1  0  0  0
  3  4  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 27  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 34  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
M  CHG  2  16   1  18  -1
M  END

>  <Chemical Name>
4-(1-ETHYL-PROPYLAMINO)-3-NITRO-BENZOIC ACID

>  <PubChem CID>
11514348

>  <Formula>
C12H16N2O4

>  <Molecular Weight>
252.270000

>  <IUPAC Name>
3-nitro-4-(pentan-3-ylamino)benzoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C12H16N2O4/c1-3-9(4-2)13-10-6-5-8(12(15)16)7-11(10)14(17)18/h5-7,9,13H,3-4H2,1-2H3,(H,15,16)

>  <InChI Key>
POAMAAURYZLIOI-UHFFFAOYSA-N

