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
    3.4820   -0.3535   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -1.7279   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -1.7898    0.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -1.0252    0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -0.3328   -0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   -1.0567    1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -0.4111    1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    0.4614    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438    0.0036   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    0.8540   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    2.1839   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    2.6470   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214    1.8125    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -1.9015    2.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -2.5627    3.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.3574   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    0.0880   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    0.3213    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -2.4042   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -2.1261   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -0.4839    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -1.0626   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    0.4508   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    2.8485   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    3.7035    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    2.2213    1.9038 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