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
    6.0619    0.4645    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    0.2074    0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.3715   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    0.7814   -1.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958    0.0582    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -0.3643    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299    0.2664   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924   -0.0129    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.4161    1.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    0.1641   -0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.0587   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -0.2680    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -0.4973    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562   -0.5287    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103   -0.3181   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -0.0926   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    1.1312   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    0.9876    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889   -0.4693   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -0.6356    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -0.4642    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    1.3502   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -0.2787   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    0.5075   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485   -0.2473    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351   -0.6619    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098   -0.7108    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485   -0.3365   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.0712   -2.0664 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