1,5-dibromo-3-methoxypentane

C6H12Br2O — CID 58197730

IUPAC1,5-dibromo-3-methoxypentane
SMILESCOC(CCBr)CCBr
InChIInChI=1S/C6H12Br2O/c1-9-6(2-4-7)3-5-8/h6H,2-5H2,1H3
InChIKeyQVFKOFZDLSELCQ-UHFFFAOYSA-N
MW259.97 g/mol
LogP2.57
Rot. Bonds5

About 1,5-dibromo-3-methoxypentane

1,5-dibromo-3-methoxypentane (PubChem CID 58197730) has the molecular formula C6H12Br2O and a molecular weight of 259.97 g/mol. Its IUPAC name is 1,5-dibromo-3-methoxypentane.

Molecular Properties

Compound Name1,5-dibromo-3-methoxypentane
PubChem CID58197730
Molecular FormulaC6H12Br2O
Molecular Weight259.97 g/mol
Exact Mass257.93
IUPAC Name1,5-dibromo-3-methoxypentane
SMILESCOC(CCBr)CCBr
InChIInChI=1S/C6H12Br2O/c1-9-6(2-4-7)3-5-8/h6H,2-5H2,1H3
InChIKeyQVFKOFZDLSELCQ-UHFFFAOYSA-N
XLogP2.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.97
LogP ≤ 52.57
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 1,5-dibromo-3-methoxypentane?
The IUPAC name of 1,5-dibromo-3-methoxypentane (CID 58197730) is 1,5-dibromo-3-methoxypentane.
What is the SMILES notation for 1,5-dibromo-3-methoxypentane?
The canonical SMILES for 1,5-dibromo-3-methoxypentane is COC(CCBr)CCBr.
What is the InChIKey of 1,5-dibromo-3-methoxypentane?
The InChIKey is QVFKOFZDLSELCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2O/c1-9-6(2-4-7)3-5-8/h6H,2-5H2,1H3.
What are the key properties of 1,5-dibromo-3-methoxypentane?
1,5-dibromo-3-methoxypentane has a molecular weight of 259.97 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-3-methoxypentane is sourced from PubChem (CID 58197730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).