3-bromo-4-hydroxy-6-methylpyran-2-one

C6H5BrO3 — CID 54713340

IUPAC3-bromo-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(Br)c(=O)o1
InChIInChI=1S/C6H5BrO3/c1-3-2-4(8)5(7)6(9)10-3/h2,8H,1H3
InChIKeyUXDAQTASWKDWCF-UHFFFAOYSA-N
MW205.01 g/mol
LogP1.42
Rot. Bonds

About 3-bromo-4-hydroxy-6-methylpyran-2-one

3-bromo-4-hydroxy-6-methylpyran-2-one (PubChem CID 54713340) has the molecular formula C6H5BrO3 and a molecular weight of 205.01 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-bromo-4-hydroxy-6-methylpyran-2-one
PubChem CID54713340
Molecular FormulaC6H5BrO3
Molecular Weight205.01 g/mol
Exact Mass203.94
IUPAC Name3-bromo-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(Br)c(=O)o1
InChIInChI=1S/C6H5BrO3/c1-3-2-4(8)5(7)6(9)10-3/h2,8H,1H3
InChIKeyUXDAQTASWKDWCF-UHFFFAOYSA-N
XLogP1.42
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-bromo-4-hydroxy-6-methylpyran-2-one (CID 54713340) is 3-bromo-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-bromo-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-bromo-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(Br)c(=O)o1.
What is the InChIKey of 3-bromo-4-hydroxy-6-methylpyran-2-one?
The InChIKey is UXDAQTASWKDWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO3/c1-3-2-4(8)5(7)6(9)10-3/h2,8H,1H3.
What are the key properties of 3-bromo-4-hydroxy-6-methylpyran-2-one?
3-bromo-4-hydroxy-6-methylpyran-2-one has a molecular weight of 205.01 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54713340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).