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
   -5.3431    1.3409   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    0.8406   -0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -0.5119   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -1.3062   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -1.0295   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -2.3078   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -0.0277   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -0.4604   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -1.6471   -0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    0.5376   -0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    0.3362    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.4693   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739    1.4527   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    0.2170    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -0.9239    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -0.8546    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914    0.8702    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820    1.1914   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774    2.4413   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -2.9333   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -2.9024   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    0.7015    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    0.6096   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    1.5299   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    2.4681   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695    2.3623   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    0.1925    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943   -1.8821    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942   -1.7743    0.2644 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