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
   -2.4726   -1.7221   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719   -1.6491   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -0.4909   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.6263    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    1.7575    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    1.7154    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    0.5909    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -0.4844   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    0.5822   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    0.5920   -0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212   -2.6150   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -0.8827   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -2.5329   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    0.6979    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    2.6179    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    2.5499    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -1.3529   -0.7297 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