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
    4.5319   -1.1454   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -2.0497   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -1.4087    0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404   -0.6976   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -0.6067   -2.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -0.0539   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -0.1480    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    0.4781    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -0.1699    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.4289    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269    1.7180    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    2.3854    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    1.7629    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.6442   -1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    1.2181   -2.7506 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059   -1.1283   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -1.5929    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -0.1340   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -2.7727   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -2.6977    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -0.7220    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -1.1654    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6794   -0.0848    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    2.1958    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    3.3995    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    2.3469   -0.2673 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