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
    4.4619   -0.8622    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -0.5891    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    0.6579   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252    1.6069   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    0.7852   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -0.2203    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -0.1671    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -1.2305   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -1.2676   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -0.2557   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    0.7894    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    0.8444    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    2.0804   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    3.1445   -0.6711 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -1.8676    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246   -0.9833   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -0.1213    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -1.1834    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -2.0351   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -2.1130   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -0.2878   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    1.6134    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    1.6618    1.0803 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