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
    4.0692    1.6550    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    0.1702    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -0.1947    0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -0.0393    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    0.4086    1.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.3693   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -0.4032   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950   -0.4435   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -1.0679    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -1.1156    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265   -0.5247   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    0.0947   -1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    0.1414   -1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -0.7280   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -0.9554   -2.7714 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    2.1906    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    1.8345    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    2.1073    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.0466    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576   -0.3839    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.1948    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -1.5169    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908   -1.6068    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359   -0.5799   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    0.5468   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.6315   -2.2658 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