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
    3.5621    0.5840    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -0.4856    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -0.2933   -0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -0.2104   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -0.3225    0.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -0.0086   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    0.0676   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.0348   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    0.9879   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.9741    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -0.0786    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.0893    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -1.0824    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    0.1279   -3.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    0.2500   -4.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    0.5021    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    0.5102    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    1.5819    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -1.4702    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819   -0.4576   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    0.2305   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    1.8179   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    1.8154    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -0.0735    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -1.9391    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -1.9038    0.2041 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