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
    4.3046    1.6798   -1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    0.3973   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -0.1860   -1.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    0.4664   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6077   -1.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -0.2167   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    0.3912   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.1463    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    0.0506   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -0.4140    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499   -1.0981    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284   -1.3073    2.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -0.8308    1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -1.5386    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -2.5978    0.6221 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315    1.5674   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    2.5204   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    1.8730   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -0.3074   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    0.6251   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    1.4010   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    0.6047   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -0.2240   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773   -1.4710    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -1.8483    3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -0.9981    2.0952 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