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
    6.0156    0.2334    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -0.3119   -0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    0.2431    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    1.1973    0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.3173   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -1.3151   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    0.3349    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -0.1474   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -1.0960   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    0.5505    0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    0.2460    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    1.1864    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9670    0.9776    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -0.1803    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399   -1.1099   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -0.9037   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -0.4822    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997    0.3433   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645    1.2169    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -1.8062   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -1.7174   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.4414    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.3599    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    1.3586    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275    2.1103    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    1.7120    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171   -0.3855   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717   -2.0568   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -1.6821   -0.5066 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