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
    4.7322   -0.7842    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    0.4646    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.4308   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.2298    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.0454    1.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.2243    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.0183    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -0.0151    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.6005   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -0.5937   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167   -0.0300    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343    0.5496    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.5643    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.4659   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    0.6739   -2.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -1.5529    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080   -1.2125    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -0.6055    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    1.3351    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    0.6535   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -0.1456    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -1.0780   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -1.0511   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826   -0.0237   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341    0.9987    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549    1.0388    2.3864 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