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

C11H19BrO — CID 130802646

IUPAC2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane
SMILESCCCC(Br)C1CCC2CCC1O2
InChIInChI=1S/C11H19BrO/c1-2-3-10(12)9-6-4-8-5-7-11(9)13-8/h8-11H,2-7H2,1H3
InChIKeyDISZKSSRGHYNII-UHFFFAOYSA-N
MW247.18 g/mol
LogP3.51
Rot. Bonds3

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

2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane (PubChem CID 130802646) has the molecular formula C11H19BrO and a molecular weight of 247.18 g/mol. Its IUPAC name is 2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane
PubChem CID130802646
Molecular FormulaC11H19BrO
Molecular Weight247.18 g/mol
Exact Mass246.06
IUPAC Name2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane
SMILESCCCC(Br)C1CCC2CCC1O2
InChIInChI=1S/C11H19BrO/c1-2-3-10(12)9-6-4-8-5-7-11(9)13-8/h8-11H,2-7H2,1H3
InChIKeyDISZKSSRGHYNII-UHFFFAOYSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 53.51
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-bromoethyl)-8-oxabicyclo[3.2.1]octane
CID 131062722
2-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine
CID 79445783
3-(1-bromobutyl)oxolane
CID 83051784
N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)hexan-3-amine
CID 115905772
4-(1-bromobutyl)-1,1-dimethylcyclohexane
CID 83050942
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine
CID 113374314
[2-ethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butyl]hydrazine
CID 105221485
N-[2-cyclobutyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]propan-1-amine
CID 65458611
3-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-ol
CID 127009318
N-heptan-3-yl-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715916
N-ethyl-2-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-amine
CID 79179487
4-(1-bromobutyl)-8-oxaspiro[4.5]decane
CID 130493991

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane?
The IUPAC name of 2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane (CID 130802646) is 2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane.
What is the SMILES notation for 2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane?
The canonical SMILES for 2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane is CCCC(Br)C1CCC2CCC1O2.
What is the InChIKey of 2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane?
The InChIKey is DISZKSSRGHYNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO/c1-2-3-10(12)9-6-4-8-5-7-11(9)13-8/h8-11H,2-7H2,1H3.
What are the key properties of 2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane?
2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane has a molecular weight of 247.18 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromobutyl)-8-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 130802646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).