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
   -3.1073   -1.9142   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -1.6654   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.9182    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.5098   -0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -0.6634    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    0.0216    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.6703    0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    1.6117   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    2.1677   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    1.8130   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    0.8580   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    0.2877    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -1.2670    2.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -1.7496    3.3810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490   -1.2648   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -1.7841   -2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -2.9904   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    0.1224    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    1.9272   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    2.9020   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    2.2376   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    0.5533   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -0.4458    1.5105 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