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
    4.3361    0.3719   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -0.7010    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -1.3274    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -0.6051    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    0.6337    0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -1.2091   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -0.5642   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    0.1206   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    0.0257   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    0.7587   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    1.6465    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029    1.7843    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    1.0714    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -2.7083   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -3.7133   -0.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    1.3539   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    0.1594   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    0.5168   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764   -1.4847    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -0.2481    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   -1.7876   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -0.7076   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    0.6632   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027    2.2680    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777    2.4925    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    1.1899    1.7195 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