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
   -5.4978    0.2144    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.1224    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    0.0344   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    0.0355   -1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -0.0622   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -0.1396   -2.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -0.0610   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -0.1571   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -0.2444   -1.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801   -0.1517    0.6834 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -0.2391    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -0.5055   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -0.5541   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3047   -0.3258    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -0.0507    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -0.0077    1.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233    1.2146    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0994   -0.5795    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    0.1103    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -0.2149   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.1302   -3.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.9009    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429   -0.8417    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -0.0758    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.7031   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -0.7745   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782   -0.3682    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    0.1333    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822    0.2142    2.5976 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