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
    3.6891   -2.7826    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -1.4509    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -0.4995    0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.3819    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -1.3881    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    0.7220   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    1.3476   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    1.0227   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -0.1344   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -0.3703    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    0.7285   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    1.8682   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    2.0898   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.5764   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    2.3394   -1.5928 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -2.7842   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -2.9546    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -3.6616    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687   -1.6402    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -0.9823    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    2.3356   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.9963    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068   -1.2788    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5353    0.4988    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    2.7682   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    3.0206   -1.0419 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