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
    4.2388   -2.2266   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -1.2695   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -0.8412   -0.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.0057   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    0.3748   -2.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    0.4787   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    0.0675    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189    0.4938    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    1.8081    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    2.1598    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    1.2392    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213   -0.0634    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.4248    1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    1.2939   -1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    2.0532   -2.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -2.0028    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -3.2554   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -2.2544   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -0.3813   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -1.7235   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.5839    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    2.5754    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    3.1975    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128    1.5769    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -0.8322    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -1.4543    1.4982 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