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
    0.9368    0.6285   -4.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.4882   -3.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -0.0197   -2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -1.2653   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -2.1677   -2.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -1.5647   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -1.8130    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.7664    1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094    0.4797    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.4863    2.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    1.1533    3.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -0.1162    3.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -1.0983    2.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.1826   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.7840   -0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    0.9003   -4.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772   -0.2383   -5.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    1.4947   -5.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    1.6609   -2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    0.2144   -3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -2.8130    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.7786    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    2.4639    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    1.9123    4.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136   -0.2887    4.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -2.1115    2.8964 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