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
    4.7222    1.7948    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217    0.4720    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    0.2528   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    1.2740   -0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -1.0832   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -2.1128    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -1.2863   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -0.5883   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    0.0688    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.7008   -0.7519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -0.1361   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -0.2956   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003    0.2044   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    0.8969    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    1.0565    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.5476    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573    2.0463   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    1.8380    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    2.5310    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067   -3.1385    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006   -1.9793    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -2.3623   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.8645   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -1.2932   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926   -0.8400   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7004    0.0698   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8275    1.2965    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    1.6074    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    0.7243    1.5916 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