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
    5.1327   -0.9994   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211   -0.0113    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.4601   -0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    0.3705    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    1.4931    0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.0680    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722    0.9174    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    0.6153    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    1.5331   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607    1.2244   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -0.0119    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -0.9356    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.6267    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -1.1797   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -2.1814   -1.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -1.3918    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -1.8295   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499   -0.4886   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    0.9751   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    0.1575    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    1.8764    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    2.5128   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9756    1.9403   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061   -0.2672   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344   -1.9142    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -1.3865    1.0038 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