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
   -2.0865    1.5058    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    0.6227    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    0.0307    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.9027   -0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.4810   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -1.1075   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -0.1825    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    0.4030    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    0.2286    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    0.5443    1.6263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.8992    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727    1.9247    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    0.3265   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -1.1828   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -2.2266   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -1.5446   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336    1.1421    1.5409 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