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
    5.3821    0.8884   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    0.4788   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -0.7099    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898   -1.4564    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -1.1191    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -2.2579    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552   -0.2124    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   -0.5065    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.4987    0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    0.5012   -0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    0.4601   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -0.3979    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164   -0.2981    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    0.6244   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    1.4979   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    1.4093   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    0.8650   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949    0.2562    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    1.9586    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -2.8811    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -2.6794    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    0.7776    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    0.0194   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    1.3594   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -1.1234    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208   -0.9971    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    0.6720   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505    2.2402   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    2.1295   -1.7009 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