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
    4.4598   -1.4489   -1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -0.6493   -0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    0.0324   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -0.0996   -1.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.8532    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.9867    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    1.5445    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    0.5492    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -0.6640    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    1.0377    0.3854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    0.2624    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950    0.9486    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    0.2949    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743   -1.0783    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916   -1.7798    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -1.0964    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820   -1.1479   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -1.2457   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -2.5244   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.4725    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.5760    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    2.1799   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    2.1700    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.1072    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    2.0268    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381    0.8451    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -1.5986    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -2.8532    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -1.7013    0.1971 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