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
   -2.7554    3.5965   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    2.9906   -2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    1.7569   -1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    1.6230   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    2.6450   -0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658    0.3224   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    0.1543    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -1.1757    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -2.0581    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -3.3196    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -3.7081    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -2.8391    2.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -1.5920    2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -0.8141   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563   -1.7401   -1.5982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    4.5133   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    2.8624   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    3.9433   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    3.6103   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    2.7621   -2.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    0.9792    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -1.6969   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -3.9753   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -4.7134    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -3.2071    3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402   -0.9196    3.1770 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