
 3,4-DINITROPHENOL

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.2847   -0.0411   -0.1593 C   0  0  0  0  0
   -0.6898    1.2161   -0.2989 C   0  0  0  0  0
    0.7040    1.3332   -0.1981 C   0  0  0  0  0
    1.4910    0.2058    0.0360 C   0  0  0  0  0
    0.8982   -1.0528    0.1817 C   0  0  0  0  0
   -0.4857   -1.1596    0.0829 C   0  0  0  0  0
   -1.0294   -2.4002    0.2232 O   0  0  0  0  0
    2.9358    0.2859    0.0549 N   0  0  0  0  0
    3.5184   -0.2479    1.0063 O   0  0  0  0  0
    3.4761    0.8334   -0.9138 O   0  0  0  0  0
    1.2858    2.6590   -0.2693 N   0  0  0  0  0
    2.0252    2.9952    0.6631 O   0  0  0  0  0
    0.9412    3.3731   -1.2196 O   0  0  0  0  0
   -2.3654   -0.1302   -0.2369 H   0  0  0  0  0
   -1.3136    2.0914   -0.4754 H   0  0  0  0  0
    1.4979   -1.9441    0.3576 H   0  0  0  0  0
   -1.9967   -2.3475    0.1363 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
M  CHG  4   8   1  10  -1  11   1  13  -1
M  END

>  <Chemical Name>
3,4-DINITROPHENOL

>  <PubChem CID>
11348

>  <Formula>
C6H4N2O5

>  <Molecular Weight>
184.107000

>  <IUPAC Name>


>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC(=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H

>  <InChI Key>
AKLOLDQYWQAREW-UHFFFAOYSA-N

