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
    4.6490    1.3893   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    0.6168   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    1.1563   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    2.3964   -0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    0.2639    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    0.7751    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -0.0307    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    0.2860   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   -0.4126   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -1.4796    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -1.8254    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   -1.0916    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.1585    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -2.3320    0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884    0.9453   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    1.2496    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    2.4598   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    1.8650    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    1.1336   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -0.1211   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6773   -2.0476    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -2.6566    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -1.3814    1.7707 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