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
    2.9265    0.4219   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    0.9900   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    0.2592   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -1.1122    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -1.7941    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -1.0393    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    0.3247    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.9986    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    1.0098    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    1.5619    0.7203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -0.6284   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    1.0087   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    2.0749   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.7161    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -2.8754    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -1.5608    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    2.0767    0.0177 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