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
    4.7152    1.6929   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    0.3700   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    0.0855    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    1.0532    1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -1.2617    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -2.2684    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -1.4844    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -0.6677    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    0.0561   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -0.7553    0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -0.0637    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630   -0.2628    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    0.3554    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    1.2122   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051    1.4556   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    0.8007   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    2.1213    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    1.6064   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    2.3402   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -2.1323   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -3.2688    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.5229    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -1.1538    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -1.4109    1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -0.9442    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7282    0.1698    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5881    1.7327   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    2.1264   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    1.0184   -1.1893 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