1-bromo-4-methoxybut-2-yne

C5H7BrO — CID 14293557

IUPAC1-bromo-4-methoxybut-2-yne
SMILESCOCC#CCBr
InChIInChI=1S/C5H7BrO/c1-7-5-3-2-4-6/h4-5H2,1H3
InChIKeyAQSXUCPRSCGUII-UHFFFAOYSA-N
MW163.01 g/mol
LogP1.03
Rot. Bonds1

About 1-bromo-4-methoxybut-2-yne

1-bromo-4-methoxybut-2-yne (PubChem CID 14293557) has the molecular formula C5H7BrO and a molecular weight of 163.01 g/mol. Its IUPAC name is 1-bromo-4-methoxybut-2-yne.

Molecular Properties

Compound Name1-bromo-4-methoxybut-2-yne
PubChem CID14293557
Molecular FormulaC5H7BrO
Molecular Weight163.01 g/mol
Exact Mass161.97
IUPAC Name1-bromo-4-methoxybut-2-yne
SMILESCOCC#CCBr
InChIInChI=1S/C5H7BrO/c1-7-5-3-2-4-6/h4-5H2,1H3
InChIKeyAQSXUCPRSCGUII-UHFFFAOYSA-N
XLogP1.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.01
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxybut-2-yne?
The IUPAC name of 1-bromo-4-methoxybut-2-yne (CID 14293557) is 1-bromo-4-methoxybut-2-yne.
What is the SMILES notation for 1-bromo-4-methoxybut-2-yne?
The canonical SMILES for 1-bromo-4-methoxybut-2-yne is COCC#CCBr.
What is the InChIKey of 1-bromo-4-methoxybut-2-yne?
The InChIKey is AQSXUCPRSCGUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO/c1-7-5-3-2-4-6/h4-5H2,1H3.
What are the key properties of 1-bromo-4-methoxybut-2-yne?
1-bromo-4-methoxybut-2-yne has a molecular weight of 163.01 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxybut-2-yne is sourced from PubChem (CID 14293557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).