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
    4.4774    0.5776    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    1.0169   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.8114   -0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -0.4306   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -1.4446    0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -0.6200   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    0.3965   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.2005   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.4864    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708   -0.6759    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -0.1463   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    0.5426   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    0.7255   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -1.9488    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -2.9653    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.4021    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664   -0.4089    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    1.3195    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    2.1165   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    0.4956   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    1.3789   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -0.8754    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333   -1.2259    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   -0.2692   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    0.9609   -2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    1.2645   -2.0095 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