3-(bromomethyl)oxane

C6H11BrO — CID 22617257

IUPAC3-(bromomethyl)oxane
SMILESBrCC1CCCOC1
InChIInChI=1S/C6H11BrO/c7-4-6-2-1-3-8-5-6/h6H,1-5H2
InChIKeyZLUWLWXZMXLDGO-UHFFFAOYSA-N
MW179.06 g/mol
LogP1.81
Rot. Bonds1

About 3-(bromomethyl)oxane

3-(bromomethyl)oxane (PubChem CID 22617257) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 3-(bromomethyl)oxane.

Molecular Properties

Compound Name3-(bromomethyl)oxane
PubChem CID22617257
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name3-(bromomethyl)oxane
SMILESBrCC1CCCOC1
InChIInChI=1S/C6H11BrO/c7-4-6-2-1-3-8-5-6/h6H,1-5H2
InChIKeyZLUWLWXZMXLDGO-UHFFFAOYSA-N
XLogP1.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(bromomethyl)oxane?
The IUPAC name of 3-(bromomethyl)oxane (CID 22617257) is 3-(bromomethyl)oxane.
What is the SMILES notation for 3-(bromomethyl)oxane?
The canonical SMILES for 3-(bromomethyl)oxane is BrCC1CCCOC1.
What is the InChIKey of 3-(bromomethyl)oxane?
The InChIKey is ZLUWLWXZMXLDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c7-4-6-2-1-3-8-5-6/h6H,1-5H2.
What are the key properties of 3-(bromomethyl)oxane?
3-(bromomethyl)oxane has a molecular weight of 179.06 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)oxane is sourced from PubChem (CID 22617257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).