1-bromo-2-methoxybutane

C5H11BrO — CID 523983

IUPAC1-bromo-2-methoxybutane
SMILESCCC(CBr)OC
InChIInChI=1S/C5H11BrO/c1-3-5(4-6)7-2/h5H,3-4H2,1-2H3
InChIKeyZDWMGSKUKFNYCX-UHFFFAOYSA-N
MW167.05 g/mol
LogP1.81
Rot. Bonds3

About 1-bromo-2-methoxybutane

1-bromo-2-methoxybutane (PubChem CID 523983) has the molecular formula C5H11BrO and a molecular weight of 167.05 g/mol. Its IUPAC name is 1-bromo-2-methoxybutane.

Molecular Properties

Compound Name1-bromo-2-methoxybutane
PubChem CID523983
Molecular FormulaC5H11BrO
Molecular Weight167.05 g/mol
Exact Mass166.00
IUPAC Name1-bromo-2-methoxybutane
SMILESCCC(CBr)OC
InChIInChI=1S/C5H11BrO/c1-3-5(4-6)7-2/h5H,3-4H2,1-2H3
InChIKeyZDWMGSKUKFNYCX-UHFFFAOYSA-N
XLogP1.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.05
LogP ≤ 51.81
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-methoxybutane?
The IUPAC name of 1-bromo-2-methoxybutane (CID 523983) is 1-bromo-2-methoxybutane.
What is the SMILES notation for 1-bromo-2-methoxybutane?
The canonical SMILES for 1-bromo-2-methoxybutane is CCC(CBr)OC.
What is the InChIKey of 1-bromo-2-methoxybutane?
The InChIKey is ZDWMGSKUKFNYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO/c1-3-5(4-6)7-2/h5H,3-4H2,1-2H3.
What are the key properties of 1-bromo-2-methoxybutane?
1-bromo-2-methoxybutane has a molecular weight of 167.05 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxybutane is sourced from PubChem (CID 523983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).