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
   -4.7283    1.5229   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    0.5175    0.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -0.0916   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    0.2380   -1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -1.0963    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.4668    1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949   -1.7297    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -0.6994    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    0.4851    0.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -1.0500   -0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.2153   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    1.1384   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.9492   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    1.3911   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    0.0337   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -0.7679   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6342    1.8968   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    2.3535   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    1.0569   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -0.9796    2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -2.2068    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -2.1462   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -2.5094    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -2.0920   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    1.6804    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    3.0205   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068    2.0161   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903   -0.4044   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -1.8448   -0.7659 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