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
    4.2957   -0.7959   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -0.5726   -1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -0.1998   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -0.0673    0.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    0.0392    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -0.1232   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    0.0834   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -0.8875   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -0.6933   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    0.5014    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    1.4684    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    1.2659    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    0.4182    1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.7128    2.8056 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -1.3127   -2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    0.1916   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -1.4435   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -0.4352   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -1.8444   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -1.4346   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475    0.6783    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    2.4027    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    2.0481    0.6326 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