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
   -4.8874    0.1061    2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -0.3666    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    0.0381    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -0.2983    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -1.0123    2.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    0.0430    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -0.3889    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397   -0.1507   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -0.0938   -2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.1240   -2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    0.2959   -2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.2484   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    0.0316   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    0.8732   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    1.5282   -1.9243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873    0.6672    2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782   -0.7779    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    0.7348    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    0.1014    3.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064   -1.4650    2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -1.0054    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -0.2374   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    0.1645   -4.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    0.4703   -3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002    0.3830   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.0136    0.8806 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