4-bromo-5-hydroxy-3,5-dimethylfuran-2-one

C6H7BrO3 — CID 71411260

IUPAC4-bromo-5-hydroxy-3,5-dimethylfuran-2-one
SMILESCC1=C(Br)C(C)(O)OC1=O
InChIInChI=1S/C6H7BrO3/c1-3-4(7)6(2,9)10-5(3)8/h9H,1-2H3
InChIKeyCCENDGSQXYENAJ-UHFFFAOYSA-N
MW207.02 g/mol
LogP0.92
Rot. Bonds

About 4-bromo-5-hydroxy-3,5-dimethylfuran-2-one

4-bromo-5-hydroxy-3,5-dimethylfuran-2-one (PubChem CID 71411260) has the molecular formula C6H7BrO3 and a molecular weight of 207.02 g/mol. Its IUPAC name is 4-bromo-5-hydroxy-3,5-dimethylfuran-2-one.

Molecular Properties

Compound Name4-bromo-5-hydroxy-3,5-dimethylfuran-2-one
PubChem CID71411260
Molecular FormulaC6H7BrO3
Molecular Weight207.02 g/mol
Exact Mass205.96
IUPAC Name4-bromo-5-hydroxy-3,5-dimethylfuran-2-one
SMILESCC1=C(Br)C(C)(O)OC1=O
InChIInChI=1S/C6H7BrO3/c1-3-4(7)6(2,9)10-5(3)8/h9H,1-2H3
InChIKeyCCENDGSQXYENAJ-UHFFFAOYSA-N
XLogP0.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-hydroxy-3,5-dimethylfuran-2-one?
The IUPAC name of 4-bromo-5-hydroxy-3,5-dimethylfuran-2-one (CID 71411260) is 4-bromo-5-hydroxy-3,5-dimethylfuran-2-one.
What is the SMILES notation for 4-bromo-5-hydroxy-3,5-dimethylfuran-2-one?
The canonical SMILES for 4-bromo-5-hydroxy-3,5-dimethylfuran-2-one is CC1=C(Br)C(C)(O)OC1=O.
What is the InChIKey of 4-bromo-5-hydroxy-3,5-dimethylfuran-2-one?
The InChIKey is CCENDGSQXYENAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO3/c1-3-4(7)6(2,9)10-5(3)8/h9H,1-2H3.
What are the key properties of 4-bromo-5-hydroxy-3,5-dimethylfuran-2-one?
4-bromo-5-hydroxy-3,5-dimethylfuran-2-one has a molecular weight of 207.02 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-hydroxy-3,5-dimethylfuran-2-one is sourced from PubChem (CID 71411260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).