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
    1.7105    2.9228    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    1.6283    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    0.7144    0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -0.6064    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -0.5455    0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -1.5452   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -2.0959   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -1.2130   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553    0.0303   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    0.8076   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975    0.2866    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -0.9562    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -1.7486    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -2.8624   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -3.7136   -1.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    3.6507    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    3.4586    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    2.8702    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    1.1500    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    1.7508    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -3.0303   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    0.4205   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    1.7931   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    0.9607    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -1.3916    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -2.7358    0.7976 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