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
    2.7398    1.2937   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    0.3102   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.1567   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556    0.9851    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.7607    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -0.3066    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -1.1457   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.9189   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -2.2508   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -3.1539   -1.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    1.4323   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    2.0096    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -0.4012   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    1.8384    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    1.4414    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430   -0.4624    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -1.5886   -1.3108 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