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

C9H11BrO3 — CID 86025202

IUPAC3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one
SMILESCC(C)Cc1cc(O)c(Br)c(=O)o1
InChIInChI=1S/C9H11BrO3/c1-5(2)3-6-4-7(11)8(10)9(12)13-6/h4-5,11H,3H2,1-2H3
InChIKeyLQDJYSNNMVBPAT-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.31
Rot. Bonds2

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

3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one (PubChem CID 86025202) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one.

Molecular Properties

Compound Name3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one
PubChem CID86025202
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one
SMILESCC(C)Cc1cc(O)c(Br)c(=O)o1
InChIInChI=1S/C9H11BrO3/c1-5(2)3-6-4-7(11)8(10)9(12)13-6/h4-5,11H,3H2,1-2H3
InChIKeyLQDJYSNNMVBPAT-UHFFFAOYSA-N
XLogP2.31
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.31
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-(2-methylpropyl)pyran-2-one?
The IUPAC name of 3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one (CID 86025202) is 3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one.
What is the SMILES notation for 3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one?
The canonical SMILES for 3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one is CC(C)Cc1cc(O)c(Br)c(=O)o1.
What is the InChIKey of 3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one?
The InChIKey is LQDJYSNNMVBPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-5(2)3-6-4-7(11)8(10)9(12)13-6/h4-5,11H,3H2,1-2H3.
What are the key properties of 3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one?
3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one has a molecular weight of 247.09 g/mol, XLogP of 2.31, 2 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-(2-methylpropyl)pyran-2-one is sourced from PubChem (CID 86025202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).