Monomers

3-Ethenylbenzonitrile

Identifiers

IUPAC name
3-ethenylbenzonitrile
InchI
InChI=1S/C9H7N/c1-2-8-4-3-5-9(6-8)7-10/h2-6H,1H2
InchI Key
FDIHXBYYQCPWDX-UHFFFAOYSA-N
SMILES
C=Cc1cccc(c1)C#N
Canonical SMILES
C=CC1=CC(=CC=C1)C#N
Isomeric SMILES
C=CC1=CC(=CC=C1)C#N
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H7N
Heavy Atom Count
10
Molecular Weight
129.162
Exact Molecular Weight
129.0578
Valence Electrons
48
Radical Electrons
0
tPSA
23.79
MolLogP
2.2013
H Bond Acceptors
1
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.9829   -1.4159   -1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -1.0008   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -0.2977    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    0.1267    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    0.7912    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    1.0717    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    0.6691   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -0.0045   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    0.9357   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272    1.1718   -1.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -1.9357   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -1.2573   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871   -1.1782    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.0862    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    1.1186    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    1.5964    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -0.3050   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  3  0
  8  3  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers