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
   -3.1160    1.5032    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993    0.7733   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    0.0700   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -0.9536    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -1.1835    1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -1.7697    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -1.6142    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -0.6338    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.7004    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438    1.6328   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    1.2426   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.1054   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -1.0402   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -2.8212    2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -3.6784    2.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    1.7086   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    2.5366    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    0.9928    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    1.5517   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    0.1541   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -2.3009    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    1.0705    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    2.6735   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    1.9646   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -0.3765   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -2.0972   -1.0938 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