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
    3.1957   -0.4003   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -1.0197   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -0.2134    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    1.0084    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    1.4243    0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    1.8697    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814    1.6094    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    0.4410    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.0549   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -1.0867   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -1.8351   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -1.4632    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -0.3143    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449    3.1437    1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    4.1698    2.2226 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -0.9923   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    0.6337   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634   -0.5163   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.3980    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -1.9276   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    2.3440    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796    0.6459   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -1.3758   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -2.7263   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -2.0548    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -0.0210    2.2428 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