1-bromo-2-(methoxymethyl)butane

C6H13BrO — CID 64995393

IUPAC1-bromo-2-(methoxymethyl)butane
SMILESCCC(CBr)COC
InChIInChI=1S/C6H13BrO/c1-3-6(4-7)5-8-2/h6H,3-5H2,1-2H3
InChIKeyYPMMGOHMEQDJLI-UHFFFAOYSA-N
MW181.07 g/mol
LogP2.05
Rot. Bonds4

About 1-bromo-2-(methoxymethyl)butane

1-bromo-2-(methoxymethyl)butane (PubChem CID 64995393) has the molecular formula C6H13BrO and a molecular weight of 181.07 g/mol. Its IUPAC name is 1-bromo-2-(methoxymethyl)butane.

Molecular Properties

Compound Name1-bromo-2-(methoxymethyl)butane
PubChem CID64995393
Molecular FormulaC6H13BrO
Molecular Weight181.07 g/mol
Exact Mass180.01
IUPAC Name1-bromo-2-(methoxymethyl)butane
SMILESCCC(CBr)COC
InChIInChI=1S/C6H13BrO/c1-3-6(4-7)5-8-2/h6H,3-5H2,1-2H3
InChIKeyYPMMGOHMEQDJLI-UHFFFAOYSA-N
XLogP2.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 52.05
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-bromo-2-(methoxymethyl)butane?
The IUPAC name of 1-bromo-2-(methoxymethyl)butane (CID 64995393) is 1-bromo-2-(methoxymethyl)butane.
What is the SMILES notation for 1-bromo-2-(methoxymethyl)butane?
The canonical SMILES for 1-bromo-2-(methoxymethyl)butane is CCC(CBr)COC.
What is the InChIKey of 1-bromo-2-(methoxymethyl)butane?
The InChIKey is YPMMGOHMEQDJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO/c1-3-6(4-7)5-8-2/h6H,3-5H2,1-2H3.
What are the key properties of 1-bromo-2-(methoxymethyl)butane?
1-bromo-2-(methoxymethyl)butane has a molecular weight of 181.07 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(methoxymethyl)butane is sourced from PubChem (CID 64995393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).