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
    2.5231    1.5130    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    0.5134    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -0.7913    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -1.0328    0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.8765   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -1.7678   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -0.5699   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.0989   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    1.0072   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.6721    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790    1.2263    1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    0.1114    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -3.1935   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -4.2315   -0.7014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    2.1078    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    2.1553   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    1.0685    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -2.6565   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -0.6281   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    1.3480   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    2.5477    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    1.7792    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -0.2032    1.9835 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