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
    2.7193    3.2280    2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    2.5624    1.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.3354    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    0.7609    2.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.6961    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -0.4677    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -1.1350   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -1.1937   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -1.8356   -2.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -2.4374   -2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -2.3817   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -1.7402    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    1.4209   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    1.9835   -1.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    2.6595    3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    3.4022    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.2562    2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -1.0036    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   -0.7391   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -1.8701   -3.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -2.9521   -2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221   -2.8350   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -1.7138    1.1557 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