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
    4.1529    2.1241    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    2.0274    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    1.3669    0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706    0.0573    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818   -0.5242    0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -0.6133    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.0150    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -0.5101   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    0.2954   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469   -0.1588   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349   -1.4393   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -2.2450   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.7824    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -1.9634   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -3.0547   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741    2.8045    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.4249   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    1.1392   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    3.0808    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794    1.6056    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    1.0654    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    1.2901   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769    0.4729   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3396   -1.7944   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046   -3.2537    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.4302    0.6943 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