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
   -2.7137    1.3452   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    0.4837   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    0.1769   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    0.7280    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.4155    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -0.4682    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -1.0346   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -0.7175   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -1.9614   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -2.7237   -1.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450    1.5547   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    1.8614    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575   -0.0568   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    1.4338    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    0.8750    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -0.7528    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -1.1591   -1.7681 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