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
    4.6736   -0.6645    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    0.0621    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.8205   -0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.4864   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    0.6305    0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -1.4317   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -1.2261   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -0.0464   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.6365   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    1.7187   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    2.1959    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.5207    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.4221    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -2.7295   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -3.7546   -1.5376 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -1.7375    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -0.5153   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -0.3329    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.0272   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    0.1667    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405   -2.0085   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850    0.2747   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    2.2584   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826    3.0651    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    1.8770    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263   -0.1015    1.8187 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