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
   -4.0819    1.4793    1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483    0.2963    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -0.2446    0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.4377    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    1.6442   -0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -0.2015   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    0.4957   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -0.0300   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418    0.7106   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035    0.2317   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454   -0.9968   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -1.7661   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -1.2477   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.5682    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -2.6744    0.6418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504    1.4203    2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430    1.4682    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    2.4035    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   -0.5329    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    0.6464    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    1.5521   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    1.6931    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    0.7543   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453   -1.3977   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352   -2.7265   -2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -1.8470   -1.6718 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