4-bromo-6-methylpyran-2-one

C6H5BrO2 — CID 11286939

IUPAC4-bromo-6-methylpyran-2-one
SMILESCc1cc(Br)cc(=O)o1
InChIInChI=1S/C6H5BrO2/c1-4-2-5(7)3-6(8)9-4/h2-3H,1H3
InChIKeyLLFSFJYWGVKYRP-UHFFFAOYSA-N
MW189.01 g/mol
LogP1.71
Rot. Bonds

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

4-bromo-6-methylpyran-2-one (PubChem CID 11286939) has the molecular formula C6H5BrO2 and a molecular weight of 189.01 g/mol. Its IUPAC name is 4-bromo-6-methylpyran-2-one.

Molecular Properties

Compound Name4-bromo-6-methylpyran-2-one
PubChem CID11286939
Molecular FormulaC6H5BrO2
Molecular Weight189.01 g/mol
Exact Mass187.95
IUPAC Name4-bromo-6-methylpyran-2-one
SMILESCc1cc(Br)cc(=O)o1
InChIInChI=1S/C6H5BrO2/c1-4-2-5(7)3-6(8)9-4/h2-3H,1H3
InChIKeyLLFSFJYWGVKYRP-UHFFFAOYSA-N
XLogP1.71
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.01
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methylpyran-2-one?
The IUPAC name of 4-bromo-6-methylpyran-2-one (CID 11286939) is 4-bromo-6-methylpyran-2-one.
What is the SMILES notation for 4-bromo-6-methylpyran-2-one?
The canonical SMILES for 4-bromo-6-methylpyran-2-one is Cc1cc(Br)cc(=O)o1.
What is the InChIKey of 4-bromo-6-methylpyran-2-one?
The InChIKey is LLFSFJYWGVKYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2/c1-4-2-5(7)3-6(8)9-4/h2-3H,1H3.
What are the key properties of 4-bromo-6-methylpyran-2-one?
4-bromo-6-methylpyran-2-one has a molecular weight of 189.01 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methylpyran-2-one is sourced from PubChem (CID 11286939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).