4-bromo-2-hydroxy-3-methyl-2H-furan-5-one

C5H5BrO3 — CID 3025749

IUPAC4-bromo-2-hydroxy-3-methyl-2H-furan-5-one
SMILESCC1=C(Br)C(=O)OC1O
InChIInChI=1S/C5H5BrO3/c1-2-3(6)5(8)9-4(2)7/h4,7H,1H3
InChIKeyKSHGAQAVXQEYEQ-UHFFFAOYSA-N
MW193.00 g/mol
LogP0.53
Rot. Bonds

About 4-bromo-2-hydroxy-3-methyl-2H-furan-5-one

4-bromo-2-hydroxy-3-methyl-2H-furan-5-one (PubChem CID 3025749) has the molecular formula C5H5BrO3 and a molecular weight of 193.00 g/mol. Its IUPAC name is 4-bromo-2-hydroxy-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-bromo-2-hydroxy-3-methyl-2H-furan-5-one
PubChem CID3025749
Molecular FormulaC5H5BrO3
Molecular Weight193.00 g/mol
Exact Mass191.94
IUPAC Name4-bromo-2-hydroxy-3-methyl-2H-furan-5-one
SMILESCC1=C(Br)C(=O)OC1O
InChIInChI=1S/C5H5BrO3/c1-2-3(6)5(8)9-4(2)7/h4,7H,1H3
InChIKeyKSHGAQAVXQEYEQ-UHFFFAOYSA-N
XLogP0.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.00
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hydroxy-3-methyl-2H-furan-5-one?
The IUPAC name of 4-bromo-2-hydroxy-3-methyl-2H-furan-5-one (CID 3025749) is 4-bromo-2-hydroxy-3-methyl-2H-furan-5-one.
What is the SMILES notation for 4-bromo-2-hydroxy-3-methyl-2H-furan-5-one?
The canonical SMILES for 4-bromo-2-hydroxy-3-methyl-2H-furan-5-one is CC1=C(Br)C(=O)OC1O.
What is the InChIKey of 4-bromo-2-hydroxy-3-methyl-2H-furan-5-one?
The InChIKey is KSHGAQAVXQEYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO3/c1-2-3(6)5(8)9-4(2)7/h4,7H,1H3.
What are the key properties of 4-bromo-2-hydroxy-3-methyl-2H-furan-5-one?
4-bromo-2-hydroxy-3-methyl-2H-furan-5-one has a molecular weight of 193.00 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-hydroxy-3-methyl-2H-furan-5-one is sourced from PubChem (CID 3025749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).