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
    2.3305    1.0047   -3.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    0.1004   -2.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.2707   -2.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -1.6919   -3.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -2.1597   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -3.4492   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -1.6614    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -0.7634    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -0.5348   -0.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -0.1590    1.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    0.7031    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    1.2873    2.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    2.1417    3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    2.4507    2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.8942    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    1.0267    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.9778   -3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    0.7144   -4.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    2.0168   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -4.1311   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -3.8289   -2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -1.1819    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -2.5195    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -0.4174    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    1.0549    3.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    2.5733    4.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459    3.1221    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    2.1036    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.5971   -0.4487 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