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
    4.3668   -1.3252   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -1.2981    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -0.7169    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -1.2796   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.2978   -0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -0.7003   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    0.3608    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    0.9149    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    2.2995    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    2.8095    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    1.9735    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572    0.6221    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    0.1064    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -1.3638   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.9016   -1.9064 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -0.4760   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -1.2433   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -2.2833   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -2.3581    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -0.8386    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    0.8255    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    2.9042    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    3.8755    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839    2.4145    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061   -0.0365    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -0.9872    0.4938 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