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
    4.6131    0.8231   -1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588   -0.0565   -0.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    0.2281   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    1.2842   -0.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.6432    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -1.7329    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -0.3439    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -0.2630    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -0.4465   -0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    0.0108    1.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    0.1100    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886    0.4601    1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    0.5840    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996    0.3580   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    0.0112   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -0.1071   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    0.5484   -2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    1.8705   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188    0.7625   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -1.9948    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -2.4286    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.1637    2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    0.5779    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    0.1534    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153    0.6380    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    0.8625    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550    0.4522   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -0.1734   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -0.3815   -1.4758 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