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
    5.3470    0.9580    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    0.5166    0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -0.6791   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -1.4521   -0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907   -1.1161   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   -2.2751   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.1721   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -0.4791   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211   -1.4968   -0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387    0.5314    0.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.4415    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -0.6295   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -0.5944   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636    0.5505    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281    1.6640    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    1.6084    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772    1.3967   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    0.0995    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    1.7594    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -2.6760   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -2.8833   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    0.8506   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    0.0401    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.4047    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -1.5476   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642   -1.4677   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424    0.5713   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695    2.5655    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    2.5106    0.6334 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