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
   -4.4741   -1.4668    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -0.5053    1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -0.4120    1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    0.0114    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    0.3417   -0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    0.0393    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    0.4404   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    0.5173   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -0.4346   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.3438   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    0.7559   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    1.7460   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    1.6404   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -0.3327    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989   -0.6436    2.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339   -1.2250    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528   -1.5155   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -2.4737    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    0.4712    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -0.8405    2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    0.7487   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -1.3457    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -1.1273    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743    0.8982   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341    2.6530   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    2.4031   -1.6888 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