2-bromo-1-methoxybutane

C5H11BrO — CID 523992

IUPAC2-bromo-1-methoxybutane
SMILESCCC(Br)COC
InChIInChI=1S/C5H11BrO/c1-3-5(6)4-7-2/h5H,3-4H2,1-2H3
InChIKeyMPXVTXBMYIRQGB-UHFFFAOYSA-N
MW167.05 g/mol
LogP1.81
Rot. Bonds3

About 2-bromo-1-methoxybutane

2-bromo-1-methoxybutane (PubChem CID 523992) has the molecular formula C5H11BrO and a molecular weight of 167.05 g/mol. Its IUPAC name is 2-bromo-1-methoxybutane.

Molecular Properties

Compound Name2-bromo-1-methoxybutane
PubChem CID523992
Molecular FormulaC5H11BrO
Molecular Weight167.05 g/mol
Exact Mass166.00
IUPAC Name2-bromo-1-methoxybutane
SMILESCCC(Br)COC
InChIInChI=1S/C5H11BrO/c1-3-5(6)4-7-2/h5H,3-4H2,1-2H3
InChIKeyMPXVTXBMYIRQGB-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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Related Compounds

1-Bromo-4-methoxybutane
CID 521168
1-Bromo-3-ethoxypropane
CID 260493
1-Bromo-3-methoxypropane
CID 524551
1-Bromo-4-ethoxybutane
CID 6427573
1,2-Dibromo-3-methoxypropane
CID 13108534
2-Bromo-1-methoxypropane
CID 524034
1-Bromo-5-methoxypentane
CID 542342
2-Butoxyethyl bromide
CID 138761
2-Bromo-3-methoxybutane
CID 523956
2-Bromo-1-ethoxypropane
CID 21312777
3-Bromo-1-methoxybutane
CID 23511183
1,2-Dibromo-3-ethoxypropane
CID 12430086

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxybutane?
The IUPAC name of 2-bromo-1-methoxybutane (CID 523992) is 2-bromo-1-methoxybutane.
What is the SMILES notation for 2-bromo-1-methoxybutane?
The canonical SMILES for 2-bromo-1-methoxybutane is CCC(Br)COC.
What is the InChIKey of 2-bromo-1-methoxybutane?
The InChIKey is MPXVTXBMYIRQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO/c1-3-5(6)4-7-2/h5H,3-4H2,1-2H3.
What are the key properties of 2-bromo-1-methoxybutane?
2-bromo-1-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 2-bromo-1-methoxybutane is sourced from PubChem (CID 523992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).