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
    1.6163   -2.4134   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -1.1154   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -0.3918   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988   -1.0297    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -0.2511    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    1.1018    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    1.7127    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.9964   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    3.1545   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    4.3012   -0.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -2.9914   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -2.9006   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.5474   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -2.0943    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -0.7322    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    1.7259    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    1.4748   -1.1902 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