4-bromo-2-(oxan-4-yl)oxane

C10H17BrO2 — CID 177151393

IUPAC4-bromo-2-(oxan-4-yl)oxane
SMILESBrC1CCOC(C2CCOCC2)C1
InChIInChI=1S/C10H17BrO2/c11-9-3-6-13-10(7-9)8-1-4-12-5-2-8/h8-10H,1-7H2
InChIKeyPRIKMVGOYMJVKG-UHFFFAOYSA-N
MW249.15 g/mol
LogP2.36
Rot. Bonds1

About 4-bromo-2-(oxan-4-yl)oxane

4-bromo-2-(oxan-4-yl)oxane (PubChem CID 177151393) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is 4-bromo-2-(oxan-4-yl)oxane.

Molecular Properties

Compound Name4-bromo-2-(oxan-4-yl)oxane
PubChem CID177151393
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Name4-bromo-2-(oxan-4-yl)oxane
SMILESBrC1CCOC(C2CCOCC2)C1
InChIInChI=1S/C10H17BrO2/c11-9-3-6-13-10(7-9)8-1-4-12-5-2-8/h8-10H,1-7H2
InChIKeyPRIKMVGOYMJVKG-UHFFFAOYSA-N
XLogP2.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.36
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-2-(oxan-4-yl)oxane?
The IUPAC name of 4-bromo-2-(oxan-4-yl)oxane (CID 177151393) is 4-bromo-2-(oxan-4-yl)oxane.
What is the SMILES notation for 4-bromo-2-(oxan-4-yl)oxane?
The canonical SMILES for 4-bromo-2-(oxan-4-yl)oxane is BrC1CCOC(C2CCOCC2)C1.
What is the InChIKey of 4-bromo-2-(oxan-4-yl)oxane?
The InChIKey is PRIKMVGOYMJVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO2/c11-9-3-6-13-10(7-9)8-1-4-12-5-2-8/h8-10H,1-7H2.
What are the key properties of 4-bromo-2-(oxan-4-yl)oxane?
4-bromo-2-(oxan-4-yl)oxane has a molecular weight of 249.15 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(oxan-4-yl)oxane is sourced from PubChem (CID 177151393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).