3-bromo-3-tert-butyloxetane

C7H13BrO — CID 116876355

IUPAC3-bromo-3-tert-butyloxetane
SMILESCC(C)(C)C1(Br)COC1
InChIInChI=1S/C7H13BrO/c1-6(2,3)7(8)4-9-5-7/h4-5H2,1-3H3
InChIKeyWZBDQVFUJKBYRB-UHFFFAOYSA-N
MW193.08 g/mol
LogP2.20
Rot. Bonds

About 3-bromo-3-tert-butyloxetane

3-bromo-3-tert-butyloxetane (PubChem CID 116876355) has the molecular formula C7H13BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is 3-bromo-3-tert-butyloxetane.

Molecular Properties

Compound Name3-bromo-3-tert-butyloxetane
PubChem CID116876355
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Name3-bromo-3-tert-butyloxetane
SMILESCC(C)(C)C1(Br)COC1
InChIInChI=1S/C7H13BrO/c1-6(2,3)7(8)4-9-5-7/h4-5H2,1-3H3
InChIKeyWZBDQVFUJKBYRB-UHFFFAOYSA-N
XLogP2.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-3-tert-butyloxetane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-tert-butyloxetane?
The IUPAC name of 3-bromo-3-tert-butyloxetane (CID 116876355) is 3-bromo-3-tert-butyloxetane.
What is the SMILES notation for 3-bromo-3-tert-butyloxetane?
The canonical SMILES for 3-bromo-3-tert-butyloxetane is CC(C)(C)C1(Br)COC1.
What is the InChIKey of 3-bromo-3-tert-butyloxetane?
The InChIKey is WZBDQVFUJKBYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO/c1-6(2,3)7(8)4-9-5-7/h4-5H2,1-3H3.
What are the key properties of 3-bromo-3-tert-butyloxetane?
3-bromo-3-tert-butyloxetane has a molecular weight of 193.08 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-tert-butyloxetane is sourced from PubChem (CID 116876355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).