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
    1.9811    1.2821    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    0.0630    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -0.2516    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -1.5537    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.8815   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.8490   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    0.4639   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    0.7388   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    1.4911   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    2.3338   -2.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125    2.1288    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    1.4253    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -0.8124    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -2.3603    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -2.9000   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -1.0940   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.7755   -0.0085 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