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
   -6.0841   -0.0376   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    0.4480   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -0.3401   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -1.5697    0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    0.2905   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    1.5698   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.5635   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    0.0489   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    1.2466   -0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -0.7770   -0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -0.3646   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -1.3312   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -1.0207   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    0.2879   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    1.2437   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    0.9334   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113    0.0141   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1440   -1.0943    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461    0.5839    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    2.0536   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    2.2172   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443   -1.1009    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -1.3965   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -1.8182    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817   -2.3549   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.7714   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005    0.5658   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    2.2854   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    1.7516    0.0769 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