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
   -2.4750   -1.1927    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -0.1652    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    0.1364   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    1.2521   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    1.5990   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    0.8389   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -0.2563    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -0.5795    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919   -1.0719    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.7449    1.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -1.8805    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -1.3657    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    0.4622   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    1.8501   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    2.4686   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    1.0981   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914   -1.4489    1.0325 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