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
    4.4899    0.1267    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -0.2244    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -0.0716    1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -0.8420    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -1.5879   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.7906   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -0.7503   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344    0.1348   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.3812   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    0.3946    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    1.7602    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    2.3211   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    1.4875   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -2.5100   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -3.6439   -1.2957 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    0.3420    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198   -0.7274   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    1.0481   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    0.3349    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -1.3072    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -1.3923   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.4668    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -0.0068    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    2.3821    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014    3.3831   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    1.9874   -0.7662 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