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
    4.6018   -0.9819   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -1.9691   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -1.6045   -0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.6453    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    0.2150    0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -0.4978   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.4436    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    0.8394    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    0.9645   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    1.3984   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989    1.7322    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    1.5984    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    1.1643    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -1.4376   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -2.2483   -1.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972   -0.6266   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -1.4234   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   -0.1207   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -2.1447    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -2.9558   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    1.0823    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    0.7155   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.4892   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    2.0812    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    1.8690    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129    1.0624    2.7180 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