2-(bromomethyl)-5-hydroxypyran-4-one

C6H5BrO3 — CID 10976603

IUPAC2-(bromomethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CBr)occ1O
InChIInChI=1S/C6H5BrO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2
InChIKeyXMLVUTPSHZFBMJ-UHFFFAOYSA-N
MW205.01 g/mol
LogP1.24
Rot. Bonds1

About 2-(bromomethyl)-5-hydroxypyran-4-one

2-(bromomethyl)-5-hydroxypyran-4-one (PubChem CID 10976603) has the molecular formula C6H5BrO3 and a molecular weight of 205.01 g/mol. Its IUPAC name is 2-(bromomethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-5-hydroxypyran-4-one
PubChem CID10976603
Molecular FormulaC6H5BrO3
Molecular Weight205.01 g/mol
Exact Mass203.94
IUPAC Name2-(bromomethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CBr)occ1O
InChIInChI=1S/C6H5BrO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2
InChIKeyXMLVUTPSHZFBMJ-UHFFFAOYSA-N
XLogP1.24
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 51.24
H-Bond Donors ≤ 51
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-(bromomethyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(bromomethyl)-5-hydroxypyran-4-one (CID 10976603) is 2-(bromomethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(bromomethyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(bromomethyl)-5-hydroxypyran-4-one is O=c1cc(CBr)occ1O.
What is the InChIKey of 2-(bromomethyl)-5-hydroxypyran-4-one?
The InChIKey is XMLVUTPSHZFBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2.
What are the key properties of 2-(bromomethyl)-5-hydroxypyran-4-one?
2-(bromomethyl)-5-hydroxypyran-4-one has a molecular weight of 205.01 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 10976603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).