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
    1.6542    2.5141   -2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    2.1505   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    0.8237   -0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    0.1907   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    0.9661   -0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -1.1841    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -1.8237    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -1.3392    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -1.4197    2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -1.0179    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.5220    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.4183   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   -0.8350   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -1.8861    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -2.4209    0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    2.9010   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.6314   -2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    3.2945   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    2.8742   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    2.3504   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -2.8945    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -1.8178    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -1.0981    3.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802   -0.2006    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -0.0255   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -0.7931   -1.1516 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