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
   -3.0168   -0.2380    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    0.5395   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531    0.0730   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -1.1648    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -1.5065    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -0.5836    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    0.6752   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.9727   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    1.6606   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    2.4494   -0.7457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597    0.0463   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -1.2451    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    1.5428   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -1.8955    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975   -2.4784    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -0.8403    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283    1.9926   -0.6588 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