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
   -4.6877    0.0253    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    1.3523    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    1.2120    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    0.5612    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    0.1002   -1.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    0.4070    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -0.2217   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.4463   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    0.5496    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    0.3027    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -0.9432   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -1.9339   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418   -1.7102   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    0.9111    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    1.3187    2.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907    0.2394    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174   -0.6212    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646   -0.4665   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    1.9529    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    1.8951   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.6276   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    1.5191    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    1.1112    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -1.1045    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049   -2.9065   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -2.4760   -1.0823 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