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
    4.4063    0.9866    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    0.7319    0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -0.3657    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015   -1.1905    1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -0.5588    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    0.3510   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.1781   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    1.2390   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    1.1268   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -0.0898   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -1.1738   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -1.0244   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -1.6953    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.6785    1.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    1.4975    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    1.4840   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -0.0358    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    1.2439   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    2.2036    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949    1.9611   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174   -0.1785   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370   -2.1229   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -1.8895   -1.0810 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