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
    4.5155    0.8599   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    1.3417   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    0.7720   -0.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    1.0316   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    1.7777   -2.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    0.4611   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -0.3223    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -0.9533    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -2.2614    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -2.8581    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -2.1401    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -0.8159    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.2667    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    0.7825   -1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    1.0487   -2.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211    0.8293    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    1.6629   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -0.1256   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    0.8896   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    2.4228   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -0.5389    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -2.7792    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -3.8888    1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002   -2.6160    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -0.2927    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    0.7587    0.3535 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