4-bromo-2-methoxy-2H-pyran-5-one

C6H7BrO3 — CID 12894082

IUPAC4-bromo-2-methoxy-2H-pyran-5-one
SMILESCOC1C=C(Br)C(=O)CO1
InChIInChI=1S/C6H7BrO3/c1-9-6-2-4(7)5(8)3-10-6/h2,6H,3H2,1H3
InChIKeyMHPVFUMEZDHXFM-UHFFFAOYSA-N
MW207.02 g/mol
LogP0.84
Rot. Bonds1

About 4-bromo-2-methoxy-2H-pyran-5-one

4-bromo-2-methoxy-2H-pyran-5-one (PubChem CID 12894082) has the molecular formula C6H7BrO3 and a molecular weight of 207.02 g/mol. Its IUPAC name is 4-bromo-2-methoxy-2H-pyran-5-one.

Molecular Properties

Compound Name4-bromo-2-methoxy-2H-pyran-5-one
PubChem CID12894082
Molecular FormulaC6H7BrO3
Molecular Weight207.02 g/mol
Exact Mass205.96
IUPAC Name4-bromo-2-methoxy-2H-pyran-5-one
SMILESCOC1C=C(Br)C(=O)CO1
InChIInChI=1S/C6H7BrO3/c1-9-6-2-4(7)5(8)3-10-6/h2,6H,3H2,1H3
InChIKeyMHPVFUMEZDHXFM-UHFFFAOYSA-N
XLogP0.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-2H-pyran-5-one?
The IUPAC name of 4-bromo-2-methoxy-2H-pyran-5-one (CID 12894082) is 4-bromo-2-methoxy-2H-pyran-5-one.
What is the SMILES notation for 4-bromo-2-methoxy-2H-pyran-5-one?
The canonical SMILES for 4-bromo-2-methoxy-2H-pyran-5-one is COC1C=C(Br)C(=O)CO1.
What is the InChIKey of 4-bromo-2-methoxy-2H-pyran-5-one?
The InChIKey is MHPVFUMEZDHXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO3/c1-9-6-2-4(7)5(8)3-10-6/h2,6H,3H2,1H3.
What are the key properties of 4-bromo-2-methoxy-2H-pyran-5-one?
4-bromo-2-methoxy-2H-pyran-5-one has a molecular weight of 207.02 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-2H-pyran-5-one is sourced from PubChem (CID 12894082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).