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
   -2.3797    1.1790   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    0.5211   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    0.0594    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -0.6330    1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687   -1.0737    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   -0.8547    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -0.1734   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    0.2646   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    0.0666   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    0.2514   -2.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    1.4171   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    1.5250   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.3226    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -0.8204    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -1.6229    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -1.2211    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.7925   -1.5682 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