3-bromo-2,3-dihydropyran-6-one

C5H5BrO2 — CID 11389718

IUPAC3-bromo-2,3-dihydropyran-6-one
SMILESO=C1C=CC(Br)CO1
InChIInChI=1S/C5H5BrO2/c6-4-1-2-5(7)8-3-4/h1-2,4H,3H2
InChIKeyKFPUGPNIPPTUAE-UHFFFAOYSA-N
MW177.00 g/mol
LogP0.86
Rot. Bonds

About 3-bromo-2,3-dihydropyran-6-one

3-bromo-2,3-dihydropyran-6-one (PubChem CID 11389718) has the molecular formula C5H5BrO2 and a molecular weight of 177.00 g/mol. Its IUPAC name is 3-bromo-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name3-bromo-2,3-dihydropyran-6-one
PubChem CID11389718
Molecular FormulaC5H5BrO2
Molecular Weight177.00 g/mol
Exact Mass175.95
IUPAC Name3-bromo-2,3-dihydropyran-6-one
SMILESO=C1C=CC(Br)CO1
InChIInChI=1S/C5H5BrO2/c6-4-1-2-5(7)8-3-4/h1-2,4H,3H2
InChIKeyKFPUGPNIPPTUAE-UHFFFAOYSA-N
XLogP0.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 50.86
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-bromo-2,3-dihydropyran-6-one?
The IUPAC name of 3-bromo-2,3-dihydropyran-6-one (CID 11389718) is 3-bromo-2,3-dihydropyran-6-one.
What is the SMILES notation for 3-bromo-2,3-dihydropyran-6-one?
The canonical SMILES for 3-bromo-2,3-dihydropyran-6-one is O=C1C=CC(Br)CO1.
What is the InChIKey of 3-bromo-2,3-dihydropyran-6-one?
The InChIKey is KFPUGPNIPPTUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO2/c6-4-1-2-5(7)8-3-4/h1-2,4H,3H2.
What are the key properties of 3-bromo-2,3-dihydropyran-6-one?
3-bromo-2,3-dihydropyran-6-one has a molecular weight of 177.00 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,3-dihydropyran-6-one is sourced from PubChem (CID 11389718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).