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
    3.3371    1.8434    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    0.6307    0.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.3186    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806   -0.0494   -0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.5507   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.4083   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.8491    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -0.7961   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    0.1596   -0.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -0.8775    0.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    0.0191   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -0.3433    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572    0.4374    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    1.6656   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    2.0644   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    1.2401   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    2.5603    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    1.5825    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    2.2326    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -3.3480   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -2.2525   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -1.7659    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -2.8598    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -1.7235    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -1.2972    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709    0.1311    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    2.2714   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    3.0180   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.5840   -0.8972 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