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
    4.6486    0.6904    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -0.2278   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -0.6974   -0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.1947   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    1.4094   -0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -0.2453   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    0.6620   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    0.2944   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    0.7599   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    0.4388   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311   -0.3738    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -0.8462    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -0.5364    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -1.6148   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -2.7212   -0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355    1.2722    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    1.4259   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399    0.1245    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.2488   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -1.1388   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    1.7116   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    1.4190   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    0.8076   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732   -0.6598    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -1.4851    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -0.9126    1.5148 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