6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one

C12H10N2O7S — CID 127024886

IUPAC6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one
SMILESCC1=CC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)O1
InChIInChI=1S/C12H10N2O7S/c1-8-6-12(16)13(22(19,20)21-8)7-11(15)9-2-4-10(5-3-9)14(17)18/h2-6H,7H2,1H3
InChIKeyAYFURZQJXAYOBF-UHFFFAOYSA-N
MW326.29 g/mol
LogP0.78
Rot. Bonds4

About 6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one

6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one (PubChem CID 127024886) has the molecular formula C12H10N2O7S and a molecular weight of 326.29 g/mol. Its IUPAC name is 6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one.

Molecular Properties

Compound Name6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one
PubChem CID127024886
Molecular FormulaC12H10N2O7S
Molecular Weight326.29 g/mol
Exact Mass326.02
IUPAC Name6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one
SMILESCC1=CC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)O1
InChIInChI=1S/C12H10N2O7S/c1-8-6-12(16)13(22(19,20)21-8)7-11(15)9-2-4-10(5-3-9)14(17)18/h2-6H,7H2,1H3
InChIKeyAYFURZQJXAYOBF-UHFFFAOYSA-N
XLogP0.78
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one?
The IUPAC name of 6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one (CID 127024886) is 6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one.
What is the SMILES notation for 6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one?
The canonical SMILES for 6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one is CC1=CC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)O1.
What is the InChIKey of 6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one?
The InChIKey is AYFURZQJXAYOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O7S/c1-8-6-12(16)13(22(19,20)21-8)7-11(15)9-2-4-10(5-3-9)14(17)18/h2-6H,7H2,1H3.
What are the key properties of 6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one?
6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one has a molecular weight of 326.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-2,2-dioxooxathiazin-4-one is sourced from PubChem (CID 127024886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).