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
    1.9697    1.6169    1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    1.5118    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838    0.4241    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.6024   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -1.5967   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -1.5833   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -0.5647   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    0.4159   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187   -0.5500   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348   -0.5400   -1.6110 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    0.8889    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    2.4760    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    2.2810    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -0.6256    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -2.3790   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -2.3776   -1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    1.2047    0.2521 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