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
    1.3138   -2.5322    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -1.3278    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.4792    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.8072   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.1093   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    1.3548   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    1.7012   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    0.7987    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    3.0060    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    4.0564    0.7165 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -2.8818    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754   -3.1924    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -0.9617    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -1.7753   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396   -0.1992   -2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    2.0442   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    1.0863    1.7810 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