2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one

C6H4BrIO3 — CID 21271290

IUPAC2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one
SMILESO=c1cc(CI)oc(Br)c1O
InChIInChI=1S/C6H4BrIO3/c7-6-5(10)4(9)1-3(2-8)11-6/h1,10H,2H2
InChIKeyLFNYYQALOYFPIK-UHFFFAOYSA-N
MW330.90 g/mol
LogP2.04
Rot. Bonds1

About 2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one

2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one (PubChem CID 21271290) has the molecular formula C6H4BrIO3 and a molecular weight of 330.90 g/mol. Its IUPAC name is 2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one.

Molecular Properties

Compound Name2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one
PubChem CID21271290
Molecular FormulaC6H4BrIO3
Molecular Weight330.90 g/mol
Exact Mass329.84
IUPAC Name2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one
SMILESO=c1cc(CI)oc(Br)c1O
InChIInChI=1S/C6H4BrIO3/c7-6-5(10)4(9)1-3(2-8)11-6/h1,10H,2H2
InChIKeyLFNYYQALOYFPIK-UHFFFAOYSA-N
XLogP2.04
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.90
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one?
The IUPAC name of 2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one (CID 21271290) is 2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one.
What is the SMILES notation for 2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one?
The canonical SMILES for 2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one is O=c1cc(CI)oc(Br)c1O.
What is the InChIKey of 2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one?
The InChIKey is LFNYYQALOYFPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrIO3/c7-6-5(10)4(9)1-3(2-8)11-6/h1,10H,2H2.
What are the key properties of 2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one?
2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one has a molecular weight of 330.90 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hydroxy-6-(iodomethyl)pyran-4-one is sourced from PubChem (CID 21271290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).