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

C11H10N2O6S — CID 118710145

IUPAC6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one
SMILESCC1=CC(=O)N(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)O1
InChIInChI=1S/C11H10N2O6S/c1-8-5-11(14)12(20(17,18)19-8)7-9-3-2-4-10(6-9)13(15)16/h2-6H,7H2,1H3
InChIKeyKBGOJRMOFZLHSG-UHFFFAOYSA-N
MW298.28 g/mol
LogP1.10
Rot. Bonds3

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

6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one (PubChem CID 118710145) has the molecular formula C11H10N2O6S and a molecular weight of 298.28 g/mol. Its IUPAC name is 6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one.

Molecular Properties

Compound Name6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one
PubChem CID118710145
Molecular FormulaC11H10N2O6S
Molecular Weight298.28 g/mol
Exact Mass298.03
IUPAC Name6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one
SMILESCC1=CC(=O)N(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)O1
InChIInChI=1S/C11H10N2O6S/c1-8-5-11(14)12(20(17,18)19-8)7-9-3-2-4-10(6-9)13(15)16/h2-6H,7H2,1H3
InChIKeyKBGOJRMOFZLHSG-UHFFFAOYSA-N
XLogP1.10
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one?
The IUPAC name of 6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one (CID 118710145) is 6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one.
What is the SMILES notation for 6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one?
The canonical SMILES for 6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one is CC1=CC(=O)N(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)O1.
What is the InChIKey of 6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one?
The InChIKey is KBGOJRMOFZLHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S/c1-8-5-11(14)12(20(17,18)19-8)7-9-3-2-4-10(6-9)13(15)16/h2-6H,7H2,1H3.
What are the key properties of 6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one?
6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one has a molecular weight of 298.28 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(3-nitrophenyl)methyl]-2,2-dioxooxathiazin-4-one is sourced from PubChem (CID 118710145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).