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
   -2.1202    0.2236   -1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -0.5042   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -0.3833   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -1.3349   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -1.1898    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -0.1399    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552    0.7860    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.6724    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    1.9080    2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    2.8283    2.8840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640    0.1056   -2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    0.9433   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -1.2189   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026   -2.1535   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -1.9349    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -0.0380    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    1.4302    0.0697 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