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
    5.4901    0.0767    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    0.1947    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    1.2311    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    2.1721   -0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    1.2619   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    2.3114   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    0.1286    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.2142   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.1554   -0.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.8148    0.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -0.8577    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -2.0469    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -2.1675    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1826   -1.1458   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458    0.0241   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    0.1393   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979    0.8944    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    0.0343    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544   -0.8701    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    2.5796   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    3.0616   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -0.8151   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    0.0553    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -1.6037    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -2.8834    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831   -3.0722    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2476   -1.2030   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0684    0.8639   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    1.0817   -0.6856 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