3,5-dibromo-2,3-dihydropyran-6-one

C5H4Br2O2 — CID 11010568

IUPAC3,5-dibromo-2,3-dihydropyran-6-one
SMILESO=C1OCC(Br)C=C1Br
InChIInChI=1S/C5H4Br2O2/c6-3-1-4(7)5(8)9-2-3/h1,3H,2H2
InChIKeyJDISJGGRGCJYPN-UHFFFAOYSA-N
MW255.89 g/mol
LogP1.59
Rot. Bonds

About 3,5-dibromo-2,3-dihydropyran-6-one

3,5-dibromo-2,3-dihydropyran-6-one (PubChem CID 11010568) has the molecular formula C5H4Br2O2 and a molecular weight of 255.89 g/mol. Its IUPAC name is 3,5-dibromo-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name3,5-dibromo-2,3-dihydropyran-6-one
PubChem CID11010568
Molecular FormulaC5H4Br2O2
Molecular Weight255.89 g/mol
Exact Mass253.86
IUPAC Name3,5-dibromo-2,3-dihydropyran-6-one
SMILESO=C1OCC(Br)C=C1Br
InChIInChI=1S/C5H4Br2O2/c6-3-1-4(7)5(8)9-2-3/h1,3H,2H2
InChIKeyJDISJGGRGCJYPN-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.89
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,5-dibromo-2,3-dihydropyran-6-one?
The IUPAC name of 3,5-dibromo-2,3-dihydropyran-6-one (CID 11010568) is 3,5-dibromo-2,3-dihydropyran-6-one.
What is the SMILES notation for 3,5-dibromo-2,3-dihydropyran-6-one?
The canonical SMILES for 3,5-dibromo-2,3-dihydropyran-6-one is O=C1OCC(Br)C=C1Br.
What is the InChIKey of 3,5-dibromo-2,3-dihydropyran-6-one?
The InChIKey is JDISJGGRGCJYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Br2O2/c6-3-1-4(7)5(8)9-2-3/h1,3H,2H2.
What are the key properties of 3,5-dibromo-2,3-dihydropyran-6-one?
3,5-dibromo-2,3-dihydropyran-6-one has a molecular weight of 255.89 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2,3-dihydropyran-6-one is sourced from PubChem (CID 11010568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).