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
    0.2125    4.4084   -2.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    3.3255   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    1.9887   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    1.7174   -2.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.9747   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734   -0.2874   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.3725    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -2.5257   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.5596    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -3.4843    2.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -2.3501    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -1.3245    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.3566    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.6858    1.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    5.1038   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    4.0324   -3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    5.0211   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -0.6265   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.5330   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -4.4424    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -4.3058    2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -2.3337    3.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -0.4690    1.7925 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