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
   -6.0420   -0.3820   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477   -0.0812   -0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -0.2927    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -0.7624    1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.0300   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    0.5121   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.2311    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    0.0682    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    0.5341   -1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -0.2031    0.9030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    0.0028    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.0705    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    0.2467    1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    0.3680    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.3036   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    0.1214   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8082    0.1753   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535   -0.0986    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -1.4835   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    0.6646   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    0.7975   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    0.3149    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -1.3241    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.6033    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -0.0255    2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    0.2973    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675    0.5092    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.3969   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    0.0744   -1.5320 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