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
    4.5479   -0.3994   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    0.8679   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    0.6267   -0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -0.0148    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.4371    1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -0.2139    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.2363    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.1245    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -0.1670   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -0.2636   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -0.0725    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.2181    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    0.3141    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.9047    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -1.4540    3.0932 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -1.0386   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -0.9136    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.1100   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.5366   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    1.3512   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.7498   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -0.3160   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711   -0.4914   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -0.1485    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    0.3730    2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    0.5469    2.2095 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