
 5-Nitro-2-p-tolyl-1H-benzoimidazole

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2973    2.1169    0.8772 C   0  0  0  0  0
    2.7206    1.8067    0.5194 C   0  0  0  0  0
    3.4682    2.6896   -0.2667 C   0  0  0  0  0
    4.7858    2.3826   -0.6248 C   0  0  0  0  0
    5.3770    1.1809   -0.2118 C   0  0  0  0  0
    4.6133    0.2885    0.5517 C   0  0  0  0  0
    3.2989    0.5966    0.9146 C   0  0  0  0  0
    6.7542    0.8281   -0.5641 C   0  0  0  0  0
    7.2519   -0.3939   -0.6402 N   0  0  0  0  0
    8.5698   -0.2533   -0.9858 C   0  0  0  0  0
    8.9081    1.0881   -1.1050 C   0  0  0  0  0
    7.7399    1.7524   -0.8305 N   0  0  0  0  0
   10.1922    1.5348   -1.4325 C   0  0  0  0  0
   11.1590    0.5345   -1.6512 C   0  0  0  0  0
   10.8476   -0.8304   -1.5467 C   0  0  0  0  0
    9.5471   -1.2345   -1.2109 C   0  0  0  0  0
   12.5312    0.9355   -1.9971 N   0  0  0  0  0
   13.3642    0.0394   -2.1926 O   0  0  0  0  0
   12.7740    2.1490   -2.0727 O   0  0  0  0  0
    1.1123    3.1960    0.8578 H   0  0  0  0  0
    1.0677    1.7659    1.8887 H   0  0  0  0  0
    0.6190    1.6320    0.1685 H   0  0  0  0  0
    3.0267    3.6220   -0.6126 H   0  0  0  0  0
    5.3238    3.0874   -1.2519 H   0  0  0  0  0
    5.0449   -0.6596    0.8699 H   0  0  0  0  0
    2.7311   -0.1186    1.5061 H   0  0  0  0  0
    7.6223    2.7538   -0.8001 H   0  0  0  0  0
   10.4201    2.5930   -1.5103 H   0  0  0  0  0
   11.6017   -1.5963   -1.7200 H   0  0  0  0  0
    9.2903   -2.2852   -1.1233 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 27  1  0  0  0
 13 14  2  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 29  1  0  0  0
 16 30  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
5-Nitro-2-p-tolyl-1H-benzoimidazole

>  <PubChem CID>
376349

>  <Formula>
C14H11N3O2

>  <Molecular Weight>
253.261000

>  <IUPAC Name>
2-(4-methylphenyl)-6-nitro-1H-benzimidazole

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C14H11N3O2/c1-9-2-4-10(5-3-9)14-15-12-7-6-11(17(18)19)8-13(12)16-14/h2-8H,1H3,(H,15,16)

>  <InChI Key>
AAMPIRQLXWIYCV-UHFFFAOYSA-N

