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
    4.7164    0.0350    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    0.0605   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -0.2018   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.5410   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    1.5633    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    0.1304   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.8345    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    0.3992    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -0.9275    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -1.4045    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -0.5450    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    0.7806    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    1.2373    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -1.0608   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -2.0101   -1.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547   -0.7377    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -0.3519    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    1.0343    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711   -0.8062   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    1.0221   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.7340    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -1.6809    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -2.4639    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977   -0.9239    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061    1.4662   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    2.2757   -0.0965 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