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
    3.5873    0.5194   -1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    0.1811   -2.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.0860   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    0.3286   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.2632   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -0.4002   -1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -0.2403    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    0.6304    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.7857    2.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440    0.0868    3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.7776    2.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -0.9319    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.4845   -3.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.6488   -4.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    1.5764   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    0.5545   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -0.1890   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.6674   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    1.2134    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    1.4593    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    0.2014    4.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -1.3610    3.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -1.6591    0.9770 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