oxetan-3-yl 2-bromopropanoate

C6H9BrO3 — CID 119054235

IUPACoxetan-3-yl 2-bromopropanoate
SMILESCC(Br)C(=O)OC1COC1
InChIInChI=1S/C6H9BrO3/c1-4(7)6(8)10-5-2-9-3-5/h4-5H,2-3H2,1H3
InChIKeyLZUBEZXQLXOKBU-UHFFFAOYSA-N
MW209.04 g/mol
LogP0.71
Rot. Bonds2

About oxetan-3-yl 2-bromopropanoate

oxetan-3-yl 2-bromopropanoate (PubChem CID 119054235) has the molecular formula C6H9BrO3 and a molecular weight of 209.04 g/mol. Its IUPAC name is oxetan-3-yl 2-bromopropanoate.

Molecular Properties

Compound Nameoxetan-3-yl 2-bromopropanoate
PubChem CID119054235
Molecular FormulaC6H9BrO3
Molecular Weight209.04 g/mol
Exact Mass207.97
IUPAC Nameoxetan-3-yl 2-bromopropanoate
SMILESCC(Br)C(=O)OC1COC1
InChIInChI=1S/C6H9BrO3/c1-4(7)6(8)10-5-2-9-3-5/h4-5H,2-3H2,1H3
InChIKeyLZUBEZXQLXOKBU-UHFFFAOYSA-N
XLogP0.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.04
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 oxetan-3-yl 2-bromopropanoate?
The IUPAC name of oxetan-3-yl 2-bromopropanoate (CID 119054235) is oxetan-3-yl 2-bromopropanoate.
What is the SMILES notation for oxetan-3-yl 2-bromopropanoate?
The canonical SMILES for oxetan-3-yl 2-bromopropanoate is CC(Br)C(=O)OC1COC1.
What is the InChIKey of oxetan-3-yl 2-bromopropanoate?
The InChIKey is LZUBEZXQLXOKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrO3/c1-4(7)6(8)10-5-2-9-3-5/h4-5H,2-3H2,1H3.
What are the key properties of oxetan-3-yl 2-bromopropanoate?
oxetan-3-yl 2-bromopropanoate has a molecular weight of 209.04 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 2-bromopropanoate is sourced from PubChem (CID 119054235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).