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
    4.7230    0.8456   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    0.2507   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    0.7087   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.7059   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.0765   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    0.5675   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    0.0470   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -1.3144   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   -1.7839    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -0.9039    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    0.4622    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.9144    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -1.0445    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -1.9544    1.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    0.5302   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.6136   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    1.9518   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    1.4348   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -2.0524   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -2.8686    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343   -1.2750    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989    1.0978    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    1.9905    0.1616 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