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
    5.8782   -1.2624   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -0.4687   -0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.9944   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -2.2060   -0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -0.1036   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    1.1731   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -0.7409   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    0.0492   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    1.2931    0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -0.5580    0.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873    0.0904    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    1.4318    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    1.9706    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329    1.1583    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -0.2081    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908   -0.6980    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7842   -0.6544   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -2.2077   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -1.5879   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    1.4952   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356    1.9324   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.4281   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -1.4965    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -1.6178    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    2.1215   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3657    3.0440    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177    1.5394    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8765   -0.8295    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.7527    0.8195 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