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
    4.3954   -1.9743    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -1.6996   -0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.6936    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.0184    1.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198   -0.4335    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    0.5307    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.7885    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    2.1059   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    2.4208   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912    1.3920   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.0609   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -0.2121    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -1.2230   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -1.8632   -1.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -3.0676    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -1.6184    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -1.5249   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    1.1202    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    2.8745    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    3.4232   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944    1.5939   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -0.7461   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -1.2359    0.2777 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