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
    4.6785   -1.6553    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -0.4026    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -0.0159    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -0.7987    1.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.2640    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    2.0790   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    1.6949    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.7584    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -0.2127   -0.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    0.9429    0.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399    0.1179   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497    0.4849    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -0.2480   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -1.4118   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -1.8179   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -1.0418   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271   -1.6405    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -2.1617    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -2.3107   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    3.0495   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    1.7675   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132    2.7066    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    1.7302    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    1.7908    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    1.3848    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8538    0.0792    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371   -1.9692   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -2.7425   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -1.4211   -1.0690 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