6-bromo-8-fluoro-1,3-benzodioxin-4-one

C8H4BrFO3 — CID 122237026

IUPAC6-bromo-8-fluoro-1,3-benzodioxin-4-one
SMILESO=C1OCOc2c(F)cc(Br)cc21
InChIInChI=1S/C8H4BrFO3/c9-4-1-5-7(6(10)2-4)12-3-13-8(5)11/h1-2H,3H2
InChIKeyIQUXKDVUCWBBCB-UHFFFAOYSA-N
MW247.02 g/mol
LogP2.09
Rot. Bonds

About 6-bromo-8-fluoro-1,3-benzodioxin-4-one

6-bromo-8-fluoro-1,3-benzodioxin-4-one (PubChem CID 122237026) has the molecular formula C8H4BrFO3 and a molecular weight of 247.02 g/mol. Its IUPAC name is 6-bromo-8-fluoro-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name6-bromo-8-fluoro-1,3-benzodioxin-4-one
PubChem CID122237026
Molecular FormulaC8H4BrFO3
Molecular Weight247.02 g/mol
Exact Mass245.93
IUPAC Name6-bromo-8-fluoro-1,3-benzodioxin-4-one
SMILESO=C1OCOc2c(F)cc(Br)cc21
InChIInChI=1S/C8H4BrFO3/c9-4-1-5-7(6(10)2-4)12-3-13-8(5)11/h1-2H,3H2
InChIKeyIQUXKDVUCWBBCB-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.02
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-1,3-benzodioxin-4-one?
The IUPAC name of 6-bromo-8-fluoro-1,3-benzodioxin-4-one (CID 122237026) is 6-bromo-8-fluoro-1,3-benzodioxin-4-one.
What is the SMILES notation for 6-bromo-8-fluoro-1,3-benzodioxin-4-one?
The canonical SMILES for 6-bromo-8-fluoro-1,3-benzodioxin-4-one is O=C1OCOc2c(F)cc(Br)cc21.
What is the InChIKey of 6-bromo-8-fluoro-1,3-benzodioxin-4-one?
The InChIKey is IQUXKDVUCWBBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrFO3/c9-4-1-5-7(6(10)2-4)12-3-13-8(5)11/h1-2H,3H2.
What are the key properties of 6-bromo-8-fluoro-1,3-benzodioxin-4-one?
6-bromo-8-fluoro-1,3-benzodioxin-4-one has a molecular weight of 247.02 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-1,3-benzodioxin-4-one is sourced from PubChem (CID 122237026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).