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
    0.4256    1.8734   -4.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    1.6729   -3.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    0.7194   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    0.0368   -3.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    0.4927   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.4033   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -0.7259    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -0.9173    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.2488    2.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -1.3893    3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -1.2021    2.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -0.8726    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.3162   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    1.9117   -0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    2.8429   -5.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    1.0816   -5.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    1.7013   -5.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -0.9856   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -0.8095    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -1.3914    3.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576   -1.6498    4.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -1.3169    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -0.7363    0.7809 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