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
   -2.7743   -0.9772   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.1618   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    0.3003    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149    1.5454    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    1.7474    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    0.6538    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -0.6276   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666   -0.7738   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -1.7394   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -2.6445   -0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418   -1.0039   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -1.8784   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    1.0877    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    2.4183    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    2.7158    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    0.7921    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -1.7779   -0.2536 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