3-(2-bromoethyl)-3-propyloxetane

C8H15BrO — CID 66885644

IUPAC3-(2-bromoethyl)-3-propyloxetane
SMILESCCCC1(CCBr)COC1
InChIInChI=1S/C8H15BrO/c1-2-3-8(4-5-9)6-10-7-8/h2-7H2,1H3
InChIKeyLLXUCTPOGZINSH-UHFFFAOYSA-N
MW207.11 g/mol
LogP2.59
Rot. Bonds4

About 3-(2-bromoethyl)-3-propyloxetane

3-(2-bromoethyl)-3-propyloxetane (PubChem CID 66885644) has the molecular formula C8H15BrO and a molecular weight of 207.11 g/mol. Its IUPAC name is 3-(2-bromoethyl)-3-propyloxetane.

Molecular Properties

Compound Name3-(2-bromoethyl)-3-propyloxetane
PubChem CID66885644
Molecular FormulaC8H15BrO
Molecular Weight207.11 g/mol
Exact Mass206.03
IUPAC Name3-(2-bromoethyl)-3-propyloxetane
SMILESCCCC1(CCBr)COC1
InChIInChI=1S/C8H15BrO/c1-2-3-8(4-5-9)6-10-7-8/h2-7H2,1H3
InChIKeyLLXUCTPOGZINSH-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 52.59
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-(2-bromoethyl)-3-propyloxetane?
The IUPAC name of 3-(2-bromoethyl)-3-propyloxetane (CID 66885644) is 3-(2-bromoethyl)-3-propyloxetane.
What is the SMILES notation for 3-(2-bromoethyl)-3-propyloxetane?
The canonical SMILES for 3-(2-bromoethyl)-3-propyloxetane is CCCC1(CCBr)COC1.
What is the InChIKey of 3-(2-bromoethyl)-3-propyloxetane?
The InChIKey is LLXUCTPOGZINSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO/c1-2-3-8(4-5-9)6-10-7-8/h2-7H2,1H3.
What are the key properties of 3-(2-bromoethyl)-3-propyloxetane?
3-(2-bromoethyl)-3-propyloxetane has a molecular weight of 207.11 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-3-propyloxetane is sourced from PubChem (CID 66885644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).