3-(1-bromoethyl)-3-methyloxetane

C6H11BrO — CID 22600221

IUPAC3-(1-bromoethyl)-3-methyloxetane
SMILESCC(Br)C1(C)COC1
InChIInChI=1S/C6H11BrO/c1-5(7)6(2)3-8-4-6/h5H,3-4H2,1-2H3
InChIKeyFMZWOYKSDNPKPR-UHFFFAOYSA-N
MW179.06 g/mol
LogP1.81
Rot. Bonds1

About 3-(1-bromoethyl)-3-methyloxetane

3-(1-bromoethyl)-3-methyloxetane (PubChem CID 22600221) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 3-(1-bromoethyl)-3-methyloxetane.

Molecular Properties

Compound Name3-(1-bromoethyl)-3-methyloxetane
PubChem CID22600221
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name3-(1-bromoethyl)-3-methyloxetane
SMILESCC(Br)C1(C)COC1
InChIInChI=1S/C6H11BrO/c1-5(7)6(2)3-8-4-6/h5H,3-4H2,1-2H3
InChIKeyFMZWOYKSDNPKPR-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-(1-bromoethyl)-3-methyloxetane?
The IUPAC name of 3-(1-bromoethyl)-3-methyloxetane (CID 22600221) is 3-(1-bromoethyl)-3-methyloxetane.
What is the SMILES notation for 3-(1-bromoethyl)-3-methyloxetane?
The canonical SMILES for 3-(1-bromoethyl)-3-methyloxetane is CC(Br)C1(C)COC1.
What is the InChIKey of 3-(1-bromoethyl)-3-methyloxetane?
The InChIKey is FMZWOYKSDNPKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c1-5(7)6(2)3-8-4-6/h5H,3-4H2,1-2H3.
What are the key properties of 3-(1-bromoethyl)-3-methyloxetane?
3-(1-bromoethyl)-3-methyloxetane 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-(1-bromoethyl)-3-methyloxetane is sourced from PubChem (CID 22600221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).