3-bromo-2-methoxy-4-methyloxetane

C5H9BrO2 — CID 22160836

IUPAC3-bromo-2-methoxy-4-methyloxetane
SMILESCOC1OC(C)C1Br
InChIInChI=1S/C5H9BrO2/c1-3-4(6)5(7-2)8-3/h3-5H,1-2H3
InChIKeyVYZKDPLGVRCWCP-UHFFFAOYSA-N
MW181.03 g/mol
LogP1.14
Rot. Bonds1

About 3-bromo-2-methoxy-4-methyloxetane

3-bromo-2-methoxy-4-methyloxetane (PubChem CID 22160836) has the molecular formula C5H9BrO2 and a molecular weight of 181.03 g/mol. Its IUPAC name is 3-bromo-2-methoxy-4-methyloxetane.

Molecular Properties

Compound Name3-bromo-2-methoxy-4-methyloxetane
PubChem CID22160836
Molecular FormulaC5H9BrO2
Molecular Weight181.03 g/mol
Exact Mass179.98
IUPAC Name3-bromo-2-methoxy-4-methyloxetane
SMILESCOC1OC(C)C1Br
InChIInChI=1S/C5H9BrO2/c1-3-4(6)5(7-2)8-3/h3-5H,1-2H3
InChIKeyVYZKDPLGVRCWCP-UHFFFAOYSA-N
XLogP1.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.03
LogP ≤ 51.14
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 3-bromo-2-methoxy-4-methyloxetane?
The IUPAC name of 3-bromo-2-methoxy-4-methyloxetane (CID 22160836) is 3-bromo-2-methoxy-4-methyloxetane.
What is the SMILES notation for 3-bromo-2-methoxy-4-methyloxetane?
The canonical SMILES for 3-bromo-2-methoxy-4-methyloxetane is COC1OC(C)C1Br.
What is the InChIKey of 3-bromo-2-methoxy-4-methyloxetane?
The InChIKey is VYZKDPLGVRCWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO2/c1-3-4(6)5(7-2)8-3/h3-5H,1-2H3.
What are the key properties of 3-bromo-2-methoxy-4-methyloxetane?
3-bromo-2-methoxy-4-methyloxetane has a molecular weight of 181.03 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxy-4-methyloxetane is sourced from PubChem (CID 22160836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).