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
    6.0519   -0.0498   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    0.4571   -0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -0.1689   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -1.2348   -1.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.3928   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.5044    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -0.3948   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.0918    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    1.1431    0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -0.6549   -0.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.3415   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -1.2774   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907   -1.0644   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089    0.0804    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    1.0245    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    0.7685    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234    0.2313    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    0.3697   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892   -1.1569   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    1.9569    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    2.0260    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.4427   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -1.4537   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -1.5462   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -2.1843   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7611   -1.7682   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4751    0.2503    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8116    1.9210    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    1.5205    0.9553 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