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
    2.7601    0.0323   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    0.6557   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    0.1545   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -1.0378    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -1.4662    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -0.7334    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    0.4633    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    0.8882   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.2220    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    1.8508    0.7270 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -0.9034   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    0.5385   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    1.6225   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -1.6529    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -2.4032    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -1.0740    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    1.8431   -0.7670 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