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
    4.7051    0.1753   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.7623    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681   -1.0656    0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -0.0692    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    1.1111    0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -0.3712    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    0.5990    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.4889   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    1.2465    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    1.1699    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748    0.3009   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -0.4627   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -0.3600   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -1.7340   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -2.8662   -0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.0340   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958    0.0440   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    1.2255    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202   -0.3737    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903   -1.7229    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.6330    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.9354    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751    1.7496    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368    0.2077   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -1.1650   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -0.9680   -1.5626 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