1-(5-bromofuran-2-yl)-4-methoxybutan-1-one

C9H11BrO3 — CID 115815449

IUPAC1-(5-bromofuran-2-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc(Br)o1
InChIInChI=1S/C9H11BrO3/c1-12-6-2-3-7(11)8-4-5-9(10)13-8/h4-5H,2-3,6H2,1H3
InChIKeyDTLHCYDQZWVAKC-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.65
Rot. Bonds5

About 1-(5-bromofuran-2-yl)-4-methoxybutan-1-one

1-(5-bromofuran-2-yl)-4-methoxybutan-1-one (PubChem CID 115815449) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)-4-methoxybutan-1-one
PubChem CID115815449
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name1-(5-bromofuran-2-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc(Br)o1
InChIInChI=1S/C9H11BrO3/c1-12-6-2-3-7(11)8-4-5-9(10)13-8/h4-5H,2-3,6H2,1H3
InChIKeyDTLHCYDQZWVAKC-UHFFFAOYSA-N
XLogP2.65
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(5-bromofuran-2-yl)-4-methoxy-2-methylbutan-1-one
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5-bromo-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylfuran-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)-4-methoxybutan-1-one?
The IUPAC name of 1-(5-bromofuran-2-yl)-4-methoxybutan-1-one (CID 115815449) is 1-(5-bromofuran-2-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(5-bromofuran-2-yl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(5-bromofuran-2-yl)-4-methoxybutan-1-one is COCCCC(=O)c1ccc(Br)o1.
What is the InChIKey of 1-(5-bromofuran-2-yl)-4-methoxybutan-1-one?
The InChIKey is DTLHCYDQZWVAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-12-6-2-3-7(11)8-4-5-9(10)13-8/h4-5H,2-3,6H2,1H3.
What are the key properties of 1-(5-bromofuran-2-yl)-4-methoxybutan-1-one?
1-(5-bromofuran-2-yl)-4-methoxybutan-1-one has a molecular weight of 247.09 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 115815449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).