3-bromo-5-(hydroxymethyl)pyran-2-one

C6H5BrO3 — CID 121232205

IUPAC3-bromo-5-(hydroxymethyl)pyran-2-one
SMILESO=c1occ(CO)cc1Br
InChIInChI=1S/C6H5BrO3/c7-5-1-4(2-8)3-10-6(5)9/h1,3,8H,2H2
InChIKeyDBZQQDZDDIJFEF-UHFFFAOYSA-N
MW205.01 g/mol
LogP0.89
Rot. Bonds1

About 3-bromo-5-(hydroxymethyl)pyran-2-one

3-bromo-5-(hydroxymethyl)pyran-2-one (PubChem CID 121232205) has the molecular formula C6H5BrO3 and a molecular weight of 205.01 g/mol. Its IUPAC name is 3-bromo-5-(hydroxymethyl)pyran-2-one.

Molecular Properties

Compound Name3-bromo-5-(hydroxymethyl)pyran-2-one
PubChem CID121232205
Molecular FormulaC6H5BrO3
Molecular Weight205.01 g/mol
Exact Mass203.94
IUPAC Name3-bromo-5-(hydroxymethyl)pyran-2-one
SMILESO=c1occ(CO)cc1Br
InChIInChI=1S/C6H5BrO3/c7-5-1-4(2-8)3-10-6(5)9/h1,3,8H,2H2
InChIKeyDBZQQDZDDIJFEF-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(hydroxymethyl)pyran-2-one?
The IUPAC name of 3-bromo-5-(hydroxymethyl)pyran-2-one (CID 121232205) is 3-bromo-5-(hydroxymethyl)pyran-2-one.
What is the SMILES notation for 3-bromo-5-(hydroxymethyl)pyran-2-one?
The canonical SMILES for 3-bromo-5-(hydroxymethyl)pyran-2-one is O=c1occ(CO)cc1Br.
What is the InChIKey of 3-bromo-5-(hydroxymethyl)pyran-2-one?
The InChIKey is DBZQQDZDDIJFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO3/c7-5-1-4(2-8)3-10-6(5)9/h1,3,8H,2H2.
What are the key properties of 3-bromo-5-(hydroxymethyl)pyran-2-one?
3-bromo-5-(hydroxymethyl)pyran-2-one has a molecular weight of 205.01 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(hydroxymethyl)pyran-2-one is sourced from PubChem (CID 121232205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).