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

C5H5BrO2 — CID 10856029

IUPAC5-bromo-2,3-dihydropyran-6-one
SMILESO=C1OCCC=C1Br
InChIInChI=1S/C5H5BrO2/c6-4-2-1-3-8-5(4)7/h2H,1,3H2
InChIKeyNDCHEWALMADBPH-UHFFFAOYSA-N
MW177.00 g/mol
LogP1.21
Rot. Bonds

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

5-bromo-2,3-dihydropyran-6-one (PubChem CID 10856029) has the molecular formula C5H5BrO2 and a molecular weight of 177.00 g/mol. Its IUPAC name is 5-bromo-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-bromo-2,3-dihydropyran-6-one
PubChem CID10856029
Molecular FormulaC5H5BrO2
Molecular Weight177.00 g/mol
Exact Mass175.95
IUPAC Name5-bromo-2,3-dihydropyran-6-one
SMILESO=C1OCCC=C1Br
InChIInChI=1S/C5H5BrO2/c6-4-2-1-3-8-5(4)7/h2H,1,3H2
InChIKeyNDCHEWALMADBPH-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2,3-dihydropyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydropyran-6-one?
The IUPAC name of 5-bromo-2,3-dihydropyran-6-one (CID 10856029) is 5-bromo-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-bromo-2,3-dihydropyran-6-one?
The canonical SMILES for 5-bromo-2,3-dihydropyran-6-one is O=C1OCCC=C1Br.
What is the InChIKey of 5-bromo-2,3-dihydropyran-6-one?
The InChIKey is NDCHEWALMADBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO2/c6-4-2-1-3-8-5(4)7/h2H,1,3H2.
What are the key properties of 5-bromo-2,3-dihydropyran-6-one?
5-bromo-2,3-dihydropyran-6-one has a molecular weight of 177.00 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydropyran-6-one is sourced from PubChem (CID 10856029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).