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
   -0.5491    0.5598    2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -0.2263    2.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -0.0172    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    1.0588    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    1.1888   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    0.2908   -2.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   -0.7958   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.9239   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -1.7431   -2.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -2.5138   -3.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    0.3150    4.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874    1.4315    2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -1.0979    2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    1.8140    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    2.0557   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    0.3935   -3.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -1.7897    0.1879 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