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
   -0.0492    0.3901   -3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    0.2069   -1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    0.0598   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -1.0098    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.4256    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -0.5092    2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    0.4222    1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    1.0417    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    1.1571    2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    1.9823    3.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    0.8134   -3.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    0.0225   -3.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -0.2211   -2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -1.7549   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -2.2881    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -0.7620    3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    1.8745   -0.0010 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