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
   -2.7874   -1.1097    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -0.1735    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -0.1176    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -1.0139   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.8998   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.1504   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    1.0705    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    0.9331    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    2.1525    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    3.0257    0.7530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -1.8881   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -1.1586    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    0.5825    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -1.8311   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -1.6317   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.2491   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    1.6602    1.2916 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