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
   -3.4025   -0.5953   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -0.9772    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -0.1456    0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    1.2104    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    1.6650    1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.1524    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    1.7837    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    0.4706   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -0.5764    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857   -1.8535    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -2.0877   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.0731   -1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    0.1946   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    3.5473    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    4.6981    0.9697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920   -1.5011   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    0.0670    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -0.1373   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -2.0247    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -0.9922    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    2.6262    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -0.4582    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956   -2.6679    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -3.0678   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -1.2697   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    1.0126   -2.0026 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