1-(5-bromofuran-2-yl)-2-propoxyethanone

C9H11BrO3 — CID 115783145

IUPAC1-(5-bromofuran-2-yl)-2-propoxyethanone
SMILESCCCOCC(=O)c1ccc(Br)o1
InChIInChI=1S/C9H11BrO3/c1-2-5-12-6-7(11)8-3-4-9(10)13-8/h3-4H,2,5-6H2,1H3
InChIKeyDCKQDRGVWUPEEQ-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.65
Rot. Bonds5

About 1-(5-bromofuran-2-yl)-2-propoxyethanone

1-(5-bromofuran-2-yl)-2-propoxyethanone (PubChem CID 115783145) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)-2-propoxyethanone
PubChem CID115783145
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name1-(5-bromofuran-2-yl)-2-propoxyethanone
SMILESCCCOCC(=O)c1ccc(Br)o1
InChIInChI=1S/C9H11BrO3/c1-2-5-12-6-7(11)8-3-4-9(10)13-8/h3-4H,2,5-6H2,1H3
InChIKeyDCKQDRGVWUPEEQ-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

5-(2-propoxyacetyl)furan-2-carboxylic acid
CID 107944894
1-(5-bromofuran-2-yl)propan-1-one
CID 14547080
1-(5-bromofuran-2-yl)tridecan-1-one
CID 12603011
1-(5-bromofuran-2-yl)heptan-1-one
CID 114752198
1-(5-bromofuran-2-yl)-4-methoxybutan-1-one
CID 115815449
5-bromo-N-(2-ethoxyethyl)-N-methylfuran-2-carboxamide
CID 81055957
1-(4-ethylphenyl)-2-(2-propoxyethoxy)ethanone
CID 63684932
2-amino-1-(5-bromofuran-2-yl)ethanone;hydrochloride
CID 67834737
1-(5-bromofuran-2-yl)pent-3-yn-1-one
CID 114964890
1-(4-tert-butylphenyl)-2-propoxyethanone
CID 62548710
4-(2-propoxyacetyl)benzoic acid
CID 57076032
methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate
CID 58248641

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)-2-propoxyethanone?
The IUPAC name of 1-(5-bromofuran-2-yl)-2-propoxyethanone (CID 115783145) is 1-(5-bromofuran-2-yl)-2-propoxyethanone.
What is the SMILES notation for 1-(5-bromofuran-2-yl)-2-propoxyethanone?
The canonical SMILES for 1-(5-bromofuran-2-yl)-2-propoxyethanone is CCCOCC(=O)c1ccc(Br)o1.
What is the InChIKey of 1-(5-bromofuran-2-yl)-2-propoxyethanone?
The InChIKey is DCKQDRGVWUPEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-2-5-12-6-7(11)8-3-4-9(10)13-8/h3-4H,2,5-6H2,1H3.
What are the key properties of 1-(5-bromofuran-2-yl)-2-propoxyethanone?
1-(5-bromofuran-2-yl)-2-propoxyethanone 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)-2-propoxyethanone is sourced from PubChem (CID 115783145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).