4-bromo-4H-1,3-dioxine

C4H5BrO2 — CID 174876395

IUPAC4-bromo-4H-1,3-dioxine
SMILESBrC1C=COCO1
InChIInChI=1S/C4H5BrO2/c5-4-1-2-6-3-7-4/h1-2,4H,3H2
InChIKeyDUPGADRLILKFFF-UHFFFAOYSA-N
MW164.99 g/mol
LogP1.23
Rot. Bonds

About 4-bromo-4H-1,3-dioxine

4-bromo-4H-1,3-dioxine (PubChem CID 174876395) has the molecular formula C4H5BrO2 and a molecular weight of 164.99 g/mol. Its IUPAC name is 4-bromo-4H-1,3-dioxine.

Molecular Properties

Compound Name4-bromo-4H-1,3-dioxine
PubChem CID174876395
Molecular FormulaC4H5BrO2
Molecular Weight164.99 g/mol
Exact Mass163.95
IUPAC Name4-bromo-4H-1,3-dioxine
SMILESBrC1C=COCO1
InChIInChI=1S/C4H5BrO2/c5-4-1-2-6-3-7-4/h1-2,4H,3H2
InChIKeyDUPGADRLILKFFF-UHFFFAOYSA-N
XLogP1.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.99
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-4H-1,3-dioxine?
The IUPAC name of 4-bromo-4H-1,3-dioxine (CID 174876395) is 4-bromo-4H-1,3-dioxine.
What is the SMILES notation for 4-bromo-4H-1,3-dioxine?
The canonical SMILES for 4-bromo-4H-1,3-dioxine is BrC1C=COCO1.
What is the InChIKey of 4-bromo-4H-1,3-dioxine?
The InChIKey is DUPGADRLILKFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO2/c5-4-1-2-6-3-7-4/h1-2,4H,3H2.
What are the key properties of 4-bromo-4H-1,3-dioxine?
4-bromo-4H-1,3-dioxine has a molecular weight of 164.99 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4H-1,3-dioxine is sourced from PubChem (CID 174876395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).