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
   -5.3356    0.7709    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009    0.4386    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947   -0.6207   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -1.2915   -0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.9577   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -1.9840   -1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.1071    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.3797   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -1.2998   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    0.4938    0.3109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    0.4179    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    1.5549    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580    1.5671    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453    0.4797    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245   -0.6134   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -0.6758   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836   -0.2080    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166    1.2185    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991    1.4778    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -2.3849   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -2.5363   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    0.0108    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    0.9556   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    1.2707    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    2.4317    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    2.4608    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    0.5435   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -1.4642   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -1.5693   -0.6331 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