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
    1.4350    2.4230   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    1.1198   -0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    0.1252   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    0.4531   -0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -1.2096    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -1.6733    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -0.9401    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -0.7492    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.0919    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.3957    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    0.2178   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -0.4481   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -2.1441    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -2.8805    0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    2.4243   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    2.8213   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    3.0445   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -2.7340    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -1.1132    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    0.0639    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    0.9126    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    0.5839   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.6014   -1.7203 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