
 3-iodo-5-(pyridin-2-ylethynyl)benzonitrile

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.6897   -1.2584    0.0230 C   0  0  0  0  0
   -1.4047   -0.0656    0.0556 C   0  0  0  0  0
   -0.6969    1.1263    0.0220 C   0  0  0  0  0
    0.6503    1.1999   -0.0450 N   0  0  0  0  0
    1.3160    0.0255   -0.0784 C   0  0  0  0  0
    0.6998   -1.2169   -0.0446 C   0  0  0  0  0
    2.7352    0.1418   -0.1795 C   0  0  0  0  0
    3.9280    0.2304   -0.2906 C   0  0  0  0  0
    5.3452    0.3262   -0.4542 C   0  0  0  0  0
    5.9562    1.5801   -0.5376 C   0  0  0  0  0
    7.3410    1.6720   -0.7181 C   0  0  0  0  0
    8.1126    0.5082   -0.8136 C   0  0  0  0  0
    7.4942   -0.7396   -0.7265 C   0  0  0  0  0
    6.1142   -0.8363   -0.5468 C   0  0  0  0  0
    8.6372   -2.4699   -0.8725 I   0  0  0  0  0
    7.9702    2.9570   -0.8098 C   0  0  0  0  0
    8.4858    3.9933   -0.8858 N   0  0  0  0  0
   -1.2099   -2.2118    0.0462 H   0  0  0  0  0
   -2.4881   -0.0636    0.1047 H   0  0  0  0  0
   -1.2116    2.0828    0.0459 H   0  0  0  0  0
    1.2809   -2.1317   -0.0765 H   0  0  0  0  0
    5.3514    2.4836   -0.4665 H   0  0  0  0  0
    9.1892    0.5821   -0.9568 H   0  0  0  0  0
    5.6312   -1.8089   -0.4826 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 21  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 24  1  0  0  0
 16 17  3  0  0  0
M  END

>  <Chemical Name>
3-iodo-5-(pyridin-2-ylethynyl)benzonitrile

>  <PubChem CID>
54586229

>  <Formula>
C14H7IN2

>  <Molecular Weight>
330.128000

>  <IUPAC Name>
3-iodo-5-(2-pyridin-2-ylethynyl)benzonitrile

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=NC(=C1)C#CC2=CC(=CC(=C2)I)C#N

>  <Isomeric SMILES>
C1=CC=NC(=C1)C#CC2=CC(=CC(=C2)I)C#N

>  <InChI Std. ID>
InChI=1S/C14H7IN2/c15-13-8-11(7-12(9-13)10-16)4-5-14-3-1-2-6-17-14/h1-3,6-9H

>  <InChI Key>
ACOQCNSDOIOLDC-UHFFFAOYSA-N

