Monomers

Methyl 4-anilino-2-methylidene-4-oxobutanoate

Identifiers

IUPAC name
methyl 4-anilino-2-methylidene-4-oxobutanoate
InchI
InChI=1S/C12H13NO3/c1-9(12(15)16-2)8-11(14)13-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,13,14)
InchI Key
KGFLFKGEHGJTEO-UHFFFAOYSA-N
SMILES
COC(=O)C(=C)CC(=O)Nc1ccccc1
Canonical SMILES
COC(=O)C(=C)CC(=O)NC1=CC=CC=C1
Isomeric SMILES
COC(=O)C(=C)CC(=O)NC1=CC=CC=C1
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C12H13NO3
Heavy Atom Count
16
Molecular Weight
219.24
Exact Molecular Weight
219.0895
Valence Electrons
84
Radical Electrons
0
tPSA
55.4
MolLogP
1.7444
H Bond Acceptors
3
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.7837    1.3139    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186    0.0348    0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -0.1416   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.8535   -0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -1.4216   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -2.4689    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -1.5709   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -0.6983   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.0087    0.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -0.6380   -0.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    0.1190   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    1.0776    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    1.8020    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    1.5872    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781    0.6249   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.0867   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703    1.2836    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985    1.9388    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    1.7969   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -3.4601    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496   -2.4015    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -2.6275   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -1.2257   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -1.2712   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    1.3073    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    2.5552    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973    2.1500    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781    0.4279   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -0.8518   -1.3347 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers