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
   -5.3235    1.2376    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016    0.8094    0.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -0.3236   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -1.0023   -0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -0.7283   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -1.8148   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.0844    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -0.2995   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -1.2977   -0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    0.4764    0.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    0.2290   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.8100   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802   -0.9607   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -0.0313   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    1.0340    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    1.1554    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9905    0.3678    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3135    1.8402    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486    1.8312    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -2.3749   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -2.3059   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    0.1173    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    1.1516   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    1.3324    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -1.5488   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367   -1.8136   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004   -0.1366   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690    1.7745    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    2.0067    1.0074 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