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
   -5.1149   -0.4909    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -1.1832   -0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967   -0.6007   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.5899   -0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -1.3384   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -2.5953   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -0.7624   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.2930   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -0.4370    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    0.2956   -0.6807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.7702    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    1.3166   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    1.8098    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    1.7719    2.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    1.2378    2.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    0.7416    1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   -0.2534    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    0.4778    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -1.1413    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -3.1583   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -3.0554   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.4926   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    0.1000   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    0.3688   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447    1.3690   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941    2.2286    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1608    2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    1.2194    3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.3443    2.0767 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