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
    5.0356    1.5469    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    1.9794    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    0.9448    0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    1.1527    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    2.2841    0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    0.1631    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    0.4369    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -0.4736    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -0.0290   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -0.8532   -0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -2.1814   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -2.6424    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -1.8021    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -1.1114   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -2.1485   -0.7198 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253    2.1352   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    0.4668   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748    1.7471    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383    2.2116    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    2.8821   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    1.4388    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    1.0030   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215   -0.4951   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -2.8279   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -3.6790    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037   -2.1490    0.9986 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