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
    3.0034    0.4012   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.3826   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -0.0953   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    1.0627    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    1.3407    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    0.4427    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -0.7308   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -0.9614   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -1.6605   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -2.4250   -0.9796 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    0.1338   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    1.3408    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -1.3264   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    1.8089    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    2.2584    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024    0.6663    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -1.8732   -1.0191 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