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
   -4.5834    0.5904    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183   -0.5666   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128   -0.3425   -0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -1.2515   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -2.2545   -1.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -0.9595   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    0.1490   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    0.4199   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -0.5855    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.3304    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    0.9262    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    1.9497   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.6813   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -1.8710   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -2.6548   -1.8010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    0.3557    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    1.5348    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6534    0.7042    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142   -1.5023    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809   -0.6868   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.8410    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -1.5819    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -1.1042    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338    1.1197    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    2.9496   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    2.4701   -0.5980 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