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
   -0.8917   -3.5474   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.5754   -1.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.4219   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176   -1.2436   -0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -0.3621   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    0.7382   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.1856    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    1.5424    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    2.0351    2.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    2.2025    2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    1.8653    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    1.3619    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -0.5860   -2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -0.7616   -3.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -4.1630   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -3.0119   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -4.1838   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    1.4701   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    1.4207    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    2.2850    3.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    2.6039    3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    1.9996    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461    1.1464   -0.5046 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