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
    1.1551    3.1150   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    1.9628   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.7611   -0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -0.4201   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -0.2271   -1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -1.7208   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -2.1733   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -1.3755   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -1.4123   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -0.7564   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    0.0637    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    0.1535    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.5543    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -2.8280   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -3.6726   -1.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    2.9425    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    4.0728   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    3.2192   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    1.8142    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    2.1717   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -3.2530   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -2.0487   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338   -0.7918   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    0.6142    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    0.7940    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -0.4510    1.4213 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