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
   -6.0879    0.1370   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7538    0.5338    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596   -0.1691   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952   -1.2261   -0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    0.3191    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    1.4315    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.4873   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    0.0306   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    1.0698    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -0.7377   -0.5636 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -0.4033   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    0.5317    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    0.7950    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077    0.0900   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702   -0.8513   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302   -1.0874   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7287    0.2019    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053    0.8982   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -0.8510   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204    1.9282    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    1.9863    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -0.7701   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -1.4758    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -1.6274   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    1.0854    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    1.5432    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728    0.3318    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.3851   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -1.8420   -1.8051 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