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
    4.3282   -0.6146   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.4737   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    0.1290   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    0.5681    0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    0.2761    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -0.1734   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -0.0361   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    1.1280    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    1.2240    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    0.1340    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051   -1.0518   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -1.1176   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    0.8974    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788    1.4015    2.4278 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -0.1451   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -1.6982   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -0.1248   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -0.6724   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    1.9835    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    2.1320    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641    0.1767    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -1.8991   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -2.0435   -0.8251 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