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
    3.8272   -0.5957    3.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444    0.4498    2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -0.1514    1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    0.6168    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    1.8850    1.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    0.0818    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    0.9071   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    0.4089   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    1.0228   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556    0.6375   -2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -0.4264   -3.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -1.0687   -3.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -0.6503   -2.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -1.3413    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -2.4965    0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237   -0.4577    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -0.6091    4.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -1.5964    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    1.0820    3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474    1.1276    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    1.9887   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.8538   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    1.1271   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896   -0.7617   -3.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -1.9055   -3.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -1.1281   -2.3463 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