2,4-dibromo-3-methoxy-2H-furan-5-one

C5H4Br2O3 — CID 53439649

IUPAC2,4-dibromo-3-methoxy-2H-furan-5-one
SMILESCOC1=C(Br)C(=O)OC1Br
InChIInChI=1S/C5H4Br2O3/c1-9-3-2(6)5(8)10-4(3)7/h4H,1H3
InChIKeyCLPUENMDCFPCAM-UHFFFAOYSA-N
MW271.89 g/mol
LogP1.52
Rot. Bonds1

About 2,4-dibromo-3-methoxy-2H-furan-5-one

2,4-dibromo-3-methoxy-2H-furan-5-one (PubChem CID 53439649) has the molecular formula C5H4Br2O3 and a molecular weight of 271.89 g/mol. Its IUPAC name is 2,4-dibromo-3-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name2,4-dibromo-3-methoxy-2H-furan-5-one
PubChem CID53439649
Molecular FormulaC5H4Br2O3
Molecular Weight271.89 g/mol
Exact Mass269.85
IUPAC Name2,4-dibromo-3-methoxy-2H-furan-5-one
SMILESCOC1=C(Br)C(=O)OC1Br
InChIInChI=1S/C5H4Br2O3/c1-9-3-2(6)5(8)10-4(3)7/h4H,1H3
InChIKeyCLPUENMDCFPCAM-UHFFFAOYSA-N
XLogP1.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.89
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-3-methoxy-2H-furan-5-one?
The IUPAC name of 2,4-dibromo-3-methoxy-2H-furan-5-one (CID 53439649) is 2,4-dibromo-3-methoxy-2H-furan-5-one.
What is the SMILES notation for 2,4-dibromo-3-methoxy-2H-furan-5-one?
The canonical SMILES for 2,4-dibromo-3-methoxy-2H-furan-5-one is COC1=C(Br)C(=O)OC1Br.
What is the InChIKey of 2,4-dibromo-3-methoxy-2H-furan-5-one?
The InChIKey is CLPUENMDCFPCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Br2O3/c1-9-3-2(6)5(8)10-4(3)7/h4H,1H3.
What are the key properties of 2,4-dibromo-3-methoxy-2H-furan-5-one?
2,4-dibromo-3-methoxy-2H-furan-5-one has a molecular weight of 271.89 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-3-methoxy-2H-furan-5-one is sourced from PubChem (CID 53439649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).