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
    2.9856   -1.0685   -3.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -0.4731   -2.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -0.8089   -1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628   -1.6277   -0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -0.0299   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -0.3781    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    0.1371    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    0.7756    2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410    1.2430    3.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    0.9793    2.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    0.3440    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.0686    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527    0.7524   -1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    1.5065   -2.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052   -0.3470   -3.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -2.0100   -3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -1.4204   -4.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.1559    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.9626    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    1.7262    4.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    1.3327    3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    0.2399    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.6110   -0.0344 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