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
    2.6464    1.1199   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    0.0013   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -0.2117   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   -1.4386   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -1.7462   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -0.7880    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    0.4325    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    0.7061    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    1.4394    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    2.2635    1.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    1.9128    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    1.2679   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -0.7854   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -2.1804   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -2.6997   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -0.9765    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    1.6832    0.6539 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