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
    2.7912   -0.4900   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -0.8323   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -0.2093   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    0.7853    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    1.3563    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    0.8829    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -0.1112    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -0.6550   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -0.5961    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563   -0.9826    0.2510 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -0.9678   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    0.2737   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -1.6088   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    1.1575    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    2.1377    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    1.3049    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -1.4452   -0.9024 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