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
    5.4535    0.1117    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    0.0437    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -0.2421   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561   -0.4554   -1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -0.2904   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -0.5687   -2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -0.0209   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -0.0708   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.3268   -1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    0.1846    0.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    0.1691    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -0.1656   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424   -0.1462   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868    0.2189    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223    0.5586    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.5364    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    1.1678    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081   -0.4692    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -0.3030    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -0.7392   -3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -0.6608   -2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028    0.9227    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -0.8519    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    0.3958    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -0.4644   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -0.4175   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3721    0.2245    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2372    0.8455    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    0.8135    2.5371 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