3-(2-bromo-5-fluorobenzoyl)oxan-4-one

C12H10BrFO3 — CID 169498851

IUPAC3-(2-bromo-5-fluorobenzoyl)oxan-4-one
SMILESO=C1CCOCC1C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H10BrFO3/c13-10-2-1-7(14)5-8(10)12(16)9-6-17-4-3-11(9)15/h1-2,5,9H,3-4,6H2
InChIKeyKYAXIPXFWORCKH-UHFFFAOYSA-N
MW301.11 g/mol
LogP2.38
Rot. Bonds2

About 3-(2-bromo-5-fluorobenzoyl)oxan-4-one

3-(2-bromo-5-fluorobenzoyl)oxan-4-one (PubChem CID 169498851) has the molecular formula C12H10BrFO3 and a molecular weight of 301.11 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorobenzoyl)oxan-4-one.

Molecular Properties

Compound Name3-(2-bromo-5-fluorobenzoyl)oxan-4-one
PubChem CID169498851
Molecular FormulaC12H10BrFO3
Molecular Weight301.11 g/mol
Exact Mass299.98
IUPAC Name3-(2-bromo-5-fluorobenzoyl)oxan-4-one
SMILESO=C1CCOCC1C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H10BrFO3/c13-10-2-1-7(14)5-8(10)12(16)9-6-17-4-3-11(9)15/h1-2,5,9H,3-4,6H2
InChIKeyKYAXIPXFWORCKH-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorobenzoyl)oxan-4-one?
The IUPAC name of 3-(2-bromo-5-fluorobenzoyl)oxan-4-one (CID 169498851) is 3-(2-bromo-5-fluorobenzoyl)oxan-4-one.
What is the SMILES notation for 3-(2-bromo-5-fluorobenzoyl)oxan-4-one?
The canonical SMILES for 3-(2-bromo-5-fluorobenzoyl)oxan-4-one is O=C1CCOCC1C(=O)c1cc(F)ccc1Br.
What is the InChIKey of 3-(2-bromo-5-fluorobenzoyl)oxan-4-one?
The InChIKey is KYAXIPXFWORCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFO3/c13-10-2-1-7(14)5-8(10)12(16)9-6-17-4-3-11(9)15/h1-2,5,9H,3-4,6H2.
What are the key properties of 3-(2-bromo-5-fluorobenzoyl)oxan-4-one?
3-(2-bromo-5-fluorobenzoyl)oxan-4-one has a molecular weight of 301.11 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorobenzoyl)oxan-4-one is sourced from PubChem (CID 169498851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).