2-(3-bromobutyl)oxolane

C8H15BrO — CID 62550526

IUPAC2-(3-bromobutyl)oxolane
SMILESCC(Br)CCC1CCCO1
InChIInChI=1S/C8H15BrO/c1-7(9)4-5-8-3-2-6-10-8/h7-8H,2-6H2,1H3
InChIKeyIXQYLXLSSWCHEG-UHFFFAOYSA-N
MW207.11 g/mol
LogP2.73
Rot. Bonds3

About 2-(3-bromobutyl)oxolane

2-(3-bromobutyl)oxolane (PubChem CID 62550526) has the molecular formula C8H15BrO and a molecular weight of 207.11 g/mol. Its IUPAC name is 2-(3-bromobutyl)oxolane.

Molecular Properties

Compound Name2-(3-bromobutyl)oxolane
PubChem CID62550526
Molecular FormulaC8H15BrO
Molecular Weight207.11 g/mol
Exact Mass206.03
IUPAC Name2-(3-bromobutyl)oxolane
SMILESCC(Br)CCC1CCCO1
InChIInChI=1S/C8H15BrO/c1-7(9)4-5-8-3-2-6-10-8/h7-8H,2-6H2,1H3
InChIKeyIXQYLXLSSWCHEG-UHFFFAOYSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromobutyl)oxolane?
The IUPAC name of 2-(3-bromobutyl)oxolane (CID 62550526) is 2-(3-bromobutyl)oxolane.
What is the SMILES notation for 2-(3-bromobutyl)oxolane?
The canonical SMILES for 2-(3-bromobutyl)oxolane is CC(Br)CCC1CCCO1.
What is the InChIKey of 2-(3-bromobutyl)oxolane?
The InChIKey is IXQYLXLSSWCHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO/c1-7(9)4-5-8-3-2-6-10-8/h7-8H,2-6H2,1H3.
What are the key properties of 2-(3-bromobutyl)oxolane?
2-(3-bromobutyl)oxolane has a molecular weight of 207.11 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromobutyl)oxolane is sourced from PubChem (CID 62550526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).