5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one

C11H9BrO4 — CID 172764217

IUPAC5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one
SMILESO=C1OC2(COCOC2)c2cc(Br)ccc21
InChIInChI=1S/C11H9BrO4/c12-7-1-2-8-9(3-7)11(16-10(8)13)4-14-6-15-5-11/h1-3H,4-6H2
InChIKeyMCCGIFJYKOBGSE-UHFFFAOYSA-N
MW285.09 g/mol
LogP1.82
Rot. Bonds

About 5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one

5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one (PubChem CID 172764217) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is 5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one.

Molecular Properties

Compound Name5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one
PubChem CID172764217
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one
SMILESO=C1OC2(COCOC2)c2cc(Br)ccc21
InChIInChI=1S/C11H9BrO4/c12-7-1-2-8-9(3-7)11(16-10(8)13)4-14-6-15-5-11/h1-3H,4-6H2
InChIKeyMCCGIFJYKOBGSE-UHFFFAOYSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one?
The IUPAC name of 5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one (CID 172764217) is 5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one.
What is the SMILES notation for 5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one?
The canonical SMILES for 5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one is O=C1OC2(COCOC2)c2cc(Br)ccc21.
What is the InChIKey of 5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one?
The InChIKey is MCCGIFJYKOBGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c12-7-1-2-8-9(3-7)11(16-10(8)13)4-14-6-15-5-11/h1-3H,4-6H2.
What are the key properties of 5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one?
5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one has a molecular weight of 285.09 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one is sourced from PubChem (CID 172764217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).