2-bromo-1-(furan-2-yl)butan-1-one

C8H9BrO2 — CID 45081165

IUPAC2-bromo-1-(furan-2-yl)butan-1-one
SMILESCCC(Br)C(=O)c1ccco1
InChIInChI=1S/C8H9BrO2/c1-2-6(9)8(10)7-4-3-5-11-7/h3-6H,2H2,1H3
InChIKeySCFWPXXAVNSLNY-UHFFFAOYSA-N
MW217.06 g/mol
LogP2.64
Rot. Bonds3

About 2-bromo-1-(furan-2-yl)butan-1-one

2-bromo-1-(furan-2-yl)butan-1-one (PubChem CID 45081165) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is 2-bromo-1-(furan-2-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(furan-2-yl)butan-1-one
PubChem CID45081165
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name2-bromo-1-(furan-2-yl)butan-1-one
SMILESCCC(Br)C(=O)c1ccco1
InChIInChI=1S/C8H9BrO2/c1-2-6(9)8(10)7-4-3-5-11-7/h3-6H,2H2,1H3
InChIKeySCFWPXXAVNSLNY-UHFFFAOYSA-N
XLogP2.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-(furan-2-yl)butan-1-one
CID 14709528
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione
CID 121014452
2-bromo-N-(furan-2-ylmethyl)butanamide
CID 25219706
1-(furan-2-yl)-2-methyldecane-1,3-dione
CID 62633228
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
CID 3804703
2-bromo-N-[1-(furan-2-yl)ethyl]butanamide
CID 62855564
1-(furan-2-yl)-2-(hydroxymethyl)hexan-1-one
CID 45101558
ethyl 2-(furan-2-carbonyl)-3-oxobutanoate
CID 2759235
ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
CID 134968543
ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
CID 10591620
(2R)-2-(18F)fluoro-1-(furan-2-yl)-2-methoxyethanone
CID 162417007

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(furan-2-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(furan-2-yl)butan-1-one (CID 45081165) is 2-bromo-1-(furan-2-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(furan-2-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(furan-2-yl)butan-1-one is CCC(Br)C(=O)c1ccco1.
What is the InChIKey of 2-bromo-1-(furan-2-yl)butan-1-one?
The InChIKey is SCFWPXXAVNSLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2/c1-2-6(9)8(10)7-4-3-5-11-7/h3-6H,2H2,1H3.
What are the key properties of 2-bromo-1-(furan-2-yl)butan-1-one?
2-bromo-1-(furan-2-yl)butan-1-one has a molecular weight of 217.06 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(furan-2-yl)butan-1-one is sourced from PubChem (CID 45081165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).