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

C8H9BrO2 — CID 3503830

IUPAC4-bromo-1-(furan-2-yl)butan-1-one
SMILESO=C(CCCBr)c1ccco1
InChIInChI=1S/C8H9BrO2/c9-5-1-3-7(10)8-4-2-6-11-8/h2,4,6H,1,3,5H2
InChIKeyWJGFUIZHRAOEAU-UHFFFAOYSA-N
MW217.06 g/mol
LogP2.64
Rot. Bonds4

About 4-bromo-1-(furan-2-yl)butan-1-one

4-bromo-1-(furan-2-yl)butan-1-one (PubChem CID 3503830) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is 4-bromo-1-(furan-2-yl)butan-1-one.

Molecular Properties

Compound Name4-bromo-1-(furan-2-yl)butan-1-one
PubChem CID3503830
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name4-bromo-1-(furan-2-yl)butan-1-one
SMILESO=C(CCCBr)c1ccco1
InChIInChI=1S/C8H9BrO2/c9-5-1-3-7(10)8-4-2-6-11-8/h2,4,6H,1,3,5H2
InChIKeyWJGFUIZHRAOEAU-UHFFFAOYSA-N
XLogP2.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

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CID 96622261
1-(furan-2-yl)-6-hydroxyhexan-1-one
CID 58637371
1-(furan-2-yl)undecan-1-one
CID 15721327
4-ethoxy-1-(furan-2-yl)butan-1-one
CID 105099293
1-(furan-2-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 170859218
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
N-(5-bromopentyl)furan-2-carboxamide
CID 107322078
1-(2,3-dihydrofuran-5-yl)-4-(furan-2-yl)butane-1,4-dione
CID 123161826
3-(ethylamino)-1-(furan-2-yl)propan-1-one
CID 67303302
3-(4-chlorophenyl)-1-(furan-2-yl)propan-1-one
CID 175418899
bromomethyl furan-2-carboxylate
CID 54363056
furan-2-carboxylic acid;gold
CID 174701575

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(furan-2-yl)butan-1-one?
The IUPAC name of 4-bromo-1-(furan-2-yl)butan-1-one (CID 3503830) is 4-bromo-1-(furan-2-yl)butan-1-one.
What is the SMILES notation for 4-bromo-1-(furan-2-yl)butan-1-one?
The canonical SMILES for 4-bromo-1-(furan-2-yl)butan-1-one is O=C(CCCBr)c1ccco1.
What is the InChIKey of 4-bromo-1-(furan-2-yl)butan-1-one?
The InChIKey is WJGFUIZHRAOEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2/c9-5-1-3-7(10)8-4-2-6-11-8/h2,4,6H,1,3,5H2.
What are the key properties of 4-bromo-1-(furan-2-yl)butan-1-one?
4-bromo-1-(furan-2-yl)butan-1-one has a molecular weight of 217.06 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(furan-2-yl)butan-1-one is sourced from PubChem (CID 3503830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).