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
   -2.4062    1.0455    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    1.3868    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    0.3629    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -0.9726    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -1.9189   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -1.4330   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027   -0.1010   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    0.7817   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.3783   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831    0.7629   -2.0844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045    0.0336    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    1.8215    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    2.4486    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -1.3503    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -2.9681   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -2.1244   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    1.8467   -0.3618 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