3-[(5-bromofuran-3-yl)methyl]oxan-4-one

C10H11BrO3 — CID 130718317

IUPAC3-[(5-bromofuran-3-yl)methyl]oxan-4-one
SMILESO=C1CCOCC1Cc1coc(Br)c1
InChIInChI=1S/C10H11BrO3/c11-10-4-7(5-14-10)3-8-6-13-2-1-9(8)12/h4-5,8H,1-3,6H2
InChIKeyHRZAOPYKIHJBKW-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.19
Rot. Bonds2

About 3-[(5-bromofuran-3-yl)methyl]oxan-4-one

3-[(5-bromofuran-3-yl)methyl]oxan-4-one (PubChem CID 130718317) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-[(5-bromofuran-3-yl)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(5-bromofuran-3-yl)methyl]oxan-4-one
PubChem CID130718317
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name3-[(5-bromofuran-3-yl)methyl]oxan-4-one
SMILESO=C1CCOCC1Cc1coc(Br)c1
InChIInChI=1S/C10H11BrO3/c11-10-4-7(5-14-10)3-8-6-13-2-1-9(8)12/h4-5,8H,1-3,6H2
InChIKeyHRZAOPYKIHJBKW-UHFFFAOYSA-N
XLogP2.19
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-3-yl)methyl]oxan-4-one?
The IUPAC name of 3-[(5-bromofuran-3-yl)methyl]oxan-4-one (CID 130718317) is 3-[(5-bromofuran-3-yl)methyl]oxan-4-one.
What is the SMILES notation for 3-[(5-bromofuran-3-yl)methyl]oxan-4-one?
The canonical SMILES for 3-[(5-bromofuran-3-yl)methyl]oxan-4-one is O=C1CCOCC1Cc1coc(Br)c1.
What is the InChIKey of 3-[(5-bromofuran-3-yl)methyl]oxan-4-one?
The InChIKey is HRZAOPYKIHJBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c11-10-4-7(5-14-10)3-8-6-13-2-1-9(8)12/h4-5,8H,1-3,6H2.
What are the key properties of 3-[(5-bromofuran-3-yl)methyl]oxan-4-one?
3-[(5-bromofuran-3-yl)methyl]oxan-4-one has a molecular weight of 259.10 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-3-yl)methyl]oxan-4-one is sourced from PubChem (CID 130718317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).