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
    2.3311    0.5286    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.1221    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    0.1352    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434    1.2964    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    1.1862   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    0.0858   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -1.1369   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -0.9440   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -2.2435   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -3.1301   -2.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    0.8399    2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.1073    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -0.3493    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    2.1590    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    2.1258   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    0.0531   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.8357   -0.3236 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