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
   -2.9767    0.6176    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    1.0683    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    0.2806    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -1.0573   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -1.7950   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -1.1551   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    0.1838    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    0.8743    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    0.8363    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.3562    0.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -0.4200    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    1.2429    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    2.1345    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -1.5753   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -2.8493   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -1.6877   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.9453    0.4897 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