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
    6.0275    0.0976   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    0.5782   -0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.1962   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -1.3467    0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    0.3629   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    1.5767   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -0.5339    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -0.0227    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    1.1212   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.8550    0.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.4402    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6211   -1.4566    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9476   -1.1341    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860    0.1784    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    1.1530    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    0.8585    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238   -0.4727   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795    1.0124   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252   -0.4639    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    2.1248   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.1863   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -1.4968   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -0.8807    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -1.8324    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -2.4835    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -1.9036    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4439    0.3891    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481    2.1818    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    1.6982    0.4113 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