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
   -3.7932   -2.6355    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -2.2525    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -1.0178    0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -0.3558    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.9778    0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.9062   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    1.6352   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    1.3643   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.4382   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.2236   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    0.9427   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    0.8591    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    1.0803    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    1.4365   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    1.8356   -1.3189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979   -3.7384    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -2.3014    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   -2.1649    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -3.0738    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -2.1679    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    2.5793   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    1.6621   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    1.2875   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    0.7717   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.6307    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    1.0329    1.4642 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