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
    3.7960    1.2227   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    0.0115   -0.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -0.0969   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.9104    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -1.3122   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -1.4793   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -0.5830   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -0.3344   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    0.4796   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    1.0878    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    0.8527    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    0.0253    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -2.4107   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719   -3.2855   -1.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671    1.9494    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    1.0094    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    1.6791   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -2.4901   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -0.8172   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    0.6662   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    1.7263    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    1.3148    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -0.1258    1.8641 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