2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane

C9H15BrO — CID 131062722

IUPAC2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane
SMILESCC(Br)C1CCC2CCC1O2
InChIInChI=1S/C9H15BrO/c1-6(10)8-4-2-7-3-5-9(8)11-7/h6-9H,2-5H2,1H3
InChIKeyVAXXVJXUJDPAIF-UHFFFAOYSA-N
MW219.12 g/mol
LogP2.73
Rot. Bonds1

About 2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane

2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane (PubChem CID 131062722) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is 2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane
PubChem CID131062722
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane
SMILESCC(Br)C1CCC2CCC1O2
InChIInChI=1S/C9H15BrO/c1-6(10)8-4-2-7-3-5-9(8)11-7/h6-9H,2-5H2,1H3
InChIKeyVAXXVJXUJDPAIF-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane
CID 130802646
3-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-ol
CID 127009318
1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanesulfonamide
CID 130966059
2-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine
CID 79445783
N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanesulfonamide
CID 165445467
1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea
CID 131123362
2-bromo-9-oxabicyclo[4.2.1]nonane
CID 580511
(1R,2R,6R)-2-iodo-9-oxabicyclo[4.2.1]nonane
CID 94036968
(2S)-2-methyl-7-oxabicyclo[2.2.1]heptane
CID 59747310
N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine
CID 64990064
[7-oxabicyclo[2.2.1]heptan-2-yl-(4-propan-2-yloxyphenyl)methyl]hydrazine
CID 105221774
2-(1-bromoethyl)-5-propan-2-yloxolane
CID 71321882

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane?
The IUPAC name of 2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane (CID 131062722) is 2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane.
What is the SMILES notation for 2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane?
The canonical SMILES for 2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane is CC(Br)C1CCC2CCC1O2.
What is the InChIKey of 2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane?
The InChIKey is VAXXVJXUJDPAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO/c1-6(10)8-4-2-7-3-5-9(8)11-7/h6-9H,2-5H2,1H3.
What are the key properties of 2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane?
2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane has a molecular weight of 219.12 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-8-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 131062722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).