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
    3.3179    2.0387   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    0.9292    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.3400   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -0.5015   -0.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -1.4829    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -2.6774    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.3205    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -0.7185    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -0.4489   -0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -0.4639    0.8714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233    0.0883    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.4876   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    1.0254   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    1.1843   -1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    0.7943    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401    0.2645    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    1.7753   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    2.8612    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    2.4080   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -2.8313   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -3.5552    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -2.3137    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -0.6966    2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -0.7270    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628    0.3925   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    1.3290   -2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924    1.6039   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879    0.9253    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -0.0302    1.8885 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