Monomers

Benzylidenecyanoacetic acid ethyl ester

Identifiers

IUPAC name
ethyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C12H11NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3
InchI Key
KCDAMWRCUXGACP-UHFFFAOYSA-N
SMILES
CCOC(=O)C(=Cc1ccccc1)C#N
Canonical SMILES
CCOC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
CCOC(=O)C(=CC1=CC=CC=C1)C#N
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C12H11NO2
Heavy Atom Count
15
Molecular Weight
201.225
Exact Molecular Weight
201.079
Valence Electrons
76
Radical Electrons
0
tPSA
50.09
MolLogP
2.1567
H Bond Acceptors
3
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

 26 26  0  0  0  0  0  0  0  0999 V2000
    5.0183    0.6211   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -0.5525   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -0.6260   -0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    0.0334   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    0.8708    0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.2439   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    0.3052    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    0.2230   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    1.1923    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    1.0865    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863   -0.0313   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -1.0470   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -0.8814   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.0262   -1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -1.6474   -2.6762 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    0.8934    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552    0.3593   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    1.5433   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -0.6642    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -1.5081   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.9388    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    2.1125    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063    1.8517    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744   -0.2091   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -1.9120   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -1.6821   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  3  0
 13  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers