4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one

C6H5Br2FO6 — CID 67442671

IUPAC4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one
SMILESO=C1OCC(Br)(Br)O1.O=C1OCC(F)O1
InChIInChI=1S/C3H2Br2O3.C3H3FO3/c4-3(5)1-7-2(6)8-3;4-2-1-6-3(5)7-2/h1H2;2H,1H2
InChIKeyZUJCTKUCBXMYQS-UHFFFAOYSA-N
MW351.91 g/mol
LogP2.05
Rot. Bonds

About 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one

4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one (PubChem CID 67442671) has the molecular formula C6H5Br2FO6 and a molecular weight of 351.91 g/mol. Its IUPAC name is 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one
PubChem CID67442671
Molecular FormulaC6H5Br2FO6
Molecular Weight351.91 g/mol
Exact Mass349.84
IUPAC Name4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one
SMILESO=C1OCC(Br)(Br)O1.O=C1OCC(F)O1
InChIInChI=1S/C3H2Br2O3.C3H3FO3/c4-3(5)1-7-2(6)8-3;4-2-1-6-3(5)7-2/h1H2;2H,1H2
InChIKeyZUJCTKUCBXMYQS-UHFFFAOYSA-N
XLogP2.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.91
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one?
The IUPAC name of 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one (CID 67442671) is 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one.
What is the SMILES notation for 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one?
The canonical SMILES for 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one is O=C1OCC(Br)(Br)O1.O=C1OCC(F)O1.
What is the InChIKey of 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one?
The InChIKey is ZUJCTKUCBXMYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Br2O3.C3H3FO3/c4-3(5)1-7-2(6)8-3;4-2-1-6-3(5)7-2/h1H2;2H,1H2.
What are the key properties of 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one?
4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one has a molecular weight of 351.91 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one is sourced from PubChem (CID 67442671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).