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
    3.9470    0.7628   -2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    0.6610   -1.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -0.3587   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -1.2223   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -0.5003   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.3511   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    0.2077    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -0.9798    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -1.0911    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -0.0056    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    1.2052    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    1.2900    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -1.6621    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -2.5697    1.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472    0.3916   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    1.8294   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    0.1771   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.2105   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -1.8469   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -2.0616    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957   -0.1002    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    2.0807    2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    2.2314    1.0087 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