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
    4.3932    2.0536    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    0.7725    0.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    0.4908   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    1.4451   -0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -0.8472   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -1.9139   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -1.0568   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -0.5807   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -0.1034    0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -0.6800   -1.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -0.2843   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    0.3603    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    0.7199    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016    0.4280    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -0.2214   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -0.5572   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    2.4787    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    2.7741    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821    2.0558    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1949   -1.7609    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -2.9060   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -2.1121   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -0.4622   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -1.1027   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    0.6189    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    1.2281    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    0.6901    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6716   -0.4565   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -1.0707   -2.2623 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