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
   -3.0119   -3.8733   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -3.8136   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -2.6103   -0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -1.4667   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -1.4099   -1.8736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   -0.2924   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    0.8128   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    1.8642   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    2.4376   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    3.4354   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    3.8219    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    3.2363    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    2.2298    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141   -0.3845    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -0.4596    2.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552   -3.3876   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819   -3.3435    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -4.9399   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -4.3975   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -4.4723    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    0.9911   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    2.1511   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    3.8768   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    4.5981    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    3.5643    2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    1.8318    1.5571 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