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
    6.0628   -0.0026   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -0.0997   -0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    0.0334    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    0.2471    1.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -0.0801   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -0.3041   -1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    0.0759    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -0.0304   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.2410   -1.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    0.1168    0.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    0.0322    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -0.5327   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953   -0.5385   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282    0.0092   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623    0.5813    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    0.5928    1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013    0.9164   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    0.1599    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074   -0.8428   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -0.3958   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -0.4111   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    1.0482    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -0.6995    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    0.3020    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.9952   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363   -0.9954   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4831   -0.0049   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    1.0185    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    1.0402    2.2471 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