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
    4.5238   -1.6206   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -0.2680    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    0.1694    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -0.4436    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -1.5061    1.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    0.0879    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.5025    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    0.0541    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -0.7553    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -0.2053   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5697    1.1333   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    1.9345    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    1.3855    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812    1.2910   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    2.2939   -1.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -2.2002    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -1.4792   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -2.1488   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -0.3211    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    0.5136    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.4099    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -1.8062   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156   -0.8318   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188    1.6091   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    2.9949    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    2.0313    0.9647 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