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
    1.6847    3.3282   -2.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533    2.7124   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    1.3389   -1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023    0.4537   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    0.9950   -0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -0.9440   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -1.8530    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -1.7004    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -1.1559    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -0.9780    1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920   -1.3767    3.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -1.9264    3.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -2.0928    2.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -1.3442   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.6440   -2.5321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    3.3734   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.3750   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    2.6817   -3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    3.2276   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    2.8376   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -2.8887   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533   -0.8595   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -0.5420    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -1.2439    3.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -2.2395    4.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -2.5344    2.5746 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