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
    1.3135   -2.3339    3.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.6869    3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -1.2758    1.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -0.4138    1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    0.0655    2.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -0.0852    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    0.7410    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    1.1027   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.1289   -2.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    0.4181   -3.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    1.7462   -3.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106    2.7598   -2.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    2.4004   -1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.6671   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073   -1.1364   -1.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -3.1083    4.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -1.5665    4.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -2.6811    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -2.4825    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -0.8540    3.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    1.1877    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -0.8910   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159   -0.3259   -4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904    1.9685   -4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    3.7598   -3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    3.2298   -0.9175 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