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
    2.4922    1.2393    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    0.0142    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -0.2584    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -1.5808    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -1.8755   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -0.8499   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    0.4747   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    0.7423   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    1.5561   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    2.4229   -0.9487 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    2.1363    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134    1.4145    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -0.8055    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -2.4010    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -2.9213   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -1.0880   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    1.7800    0.0335 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