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
    2.8669    0.5436   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -0.3319   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -0.3149   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116   -1.2831   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -1.3010   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -0.3410    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.6348    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.6252    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.6661    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    2.4767    2.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353    0.5020   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    1.3333    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -1.1136   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -2.0605   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -2.0622   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -0.3768    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    1.4034    0.9260 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