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
    6.0585    0.2413    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -0.3679    0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.3115    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.4584   -0.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -0.3207    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -1.5184    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.4754   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -0.0633    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -1.1948    0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    0.6905   -0.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    0.2609   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    1.2364   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962    0.9582   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -0.3206   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841   -1.2977    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -0.9757    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680    1.0363    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322    0.7057   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8621   -0.5240    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -2.1419    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -1.9699    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    1.4619    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7887   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    1.6561   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    2.2589   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    1.7578   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4784   -0.5242    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -2.3084    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -1.7703    0.2534 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