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
   -2.9592    0.3152   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    1.0629   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723    0.2724   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -0.9522    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.2829    0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -1.8614    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -1.6535    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -0.4270    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -0.4889   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    0.6288   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    1.8788   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    1.9551    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    0.8251    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -3.1350    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -4.1454    1.8544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    0.3237   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    0.8124   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -0.7027   -1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    2.0405   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    1.2112    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -2.4366    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -1.4590   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    0.5829   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    2.7582   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    2.9346    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    0.9429    1.7677 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