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
    2.5560   -1.2666   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -0.3453   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    0.9713   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    1.3346   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    1.9802    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    1.7140    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    0.4995    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.1778   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.3876   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -1.9237    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -1.2623    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -0.0796    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    3.3311    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    4.3913    0.7463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -1.9160   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -1.9096   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -0.7824   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    2.5897    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    0.1981   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -1.9111   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -2.8598    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -1.6624    2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    0.4744    2.3448 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