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
    6.0502    0.1284   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    0.1948   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    0.0327   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.1924   -1.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    0.1263    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.3605    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -0.0633   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    0.0272   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    0.2460    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.1472   -0.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -0.0819   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    0.4426    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    0.4080    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847   -0.1273    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147   -0.6529   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -0.6264   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022   -0.9486   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    0.5140   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983    0.7052   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    0.4758    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    0.4601    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -1.0591   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.6673   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.3336   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    0.8862    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    0.8398    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -0.1447    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948   -1.0889   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -1.0486   -2.0662 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