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
    1.7250    3.2492    2.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    2.2867    1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    0.9363    2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    0.6141    3.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    0.0006    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.4060    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -0.4589   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.4163   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -2.2264   -1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -2.1086   -2.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.1478   -3.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.3404   -2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -1.3760    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -2.4797    2.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    4.2705    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    3.0666    2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    3.1359    3.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    1.4880   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588   -1.5220    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -2.9757   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271   -2.7560   -3.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.0627   -4.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.4169   -2.4208 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