Monomers

Methyl benzylidenecyanoacetate

Identifiers

IUPAC name
methyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3
InchI Key
XLNFLJOWTRDNCX-UHFFFAOYSA-N
SMILES
COC(=O)C(=Cc1ccccc1)C#N
Canonical SMILES
COC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
COC(=O)C(=CC1=CC=CC=C1)C#N
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C11H9NO2
Heavy Atom Count
14
Molecular Weight
187.198
Exact Molecular Weight
187.0633
Valence Electrons
70
Radical Electrons
0
tPSA
50.09
MolLogP
1.7666
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

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.3032    4.2019    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523    3.1004    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    2.2986    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    3.0236    1.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    1.0322    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    0.2980    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -1.1223    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -2.0655    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -3.3174    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -3.5595   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -2.6515   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -1.3482   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343    0.1990   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -0.4483   -0.6021 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    4.6653    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    5.0424   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    3.9873    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    0.5359    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -1.8650    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -4.0532    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -4.5272   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -2.7436   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -0.6830   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  3  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers