1-(2-bromofuran-3-yl)-3-methylbutan-1-one

C9H11BrO2 — CID 106856556

IUPAC1-(2-bromofuran-3-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccoc1Br
InChIInChI=1S/C9H11BrO2/c1-6(2)5-8(11)7-3-4-12-9(7)10/h3-4,6H,5H2,1-2H3
InChIKeyZGHSAKVFRJMPJV-UHFFFAOYSA-N
MW231.09 g/mol
LogP3.27
Rot. Bonds3

About 1-(2-bromofuran-3-yl)-3-methylbutan-1-one

1-(2-bromofuran-3-yl)-3-methylbutan-1-one (PubChem CID 106856556) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 1-(2-bromofuran-3-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2-bromofuran-3-yl)-3-methylbutan-1-one
PubChem CID106856556
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name1-(2-bromofuran-3-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccoc1Br
InChIInChI=1S/C9H11BrO2/c1-6(2)5-8(11)7-3-4-12-9(7)10/h3-4,6H,5H2,1-2H3
InChIKeyZGHSAKVFRJMPJV-UHFFFAOYSA-N
XLogP3.27
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 106853503
2-bromo-N-(4-chlorobutan-2-yl)furan-3-carboxamide
CID 106856184
1-(2-bromofuran-3-yl)decan-1-one
CID 106856594
2-bromo-N-(1-bromopropan-2-yl)furan-3-carboxamide
CID 106856150
1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106856692
2-bromo-N-(5-chloropentan-2-yl)furan-3-carboxamide
CID 106856137
1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one
CID 107537908
2-bromo-N-(1-bromo-3-methylbutan-2-yl)furan-3-carboxamide
CID 106856169
2-bromo-N-(2-hydroxy-3-methylbutyl)furan-3-carboxamide
CID 106854363
1-(2-bromofuran-3-yl)-2-(4-fluorophenyl)ethanone
CID 106854606
2-bromo-N-(2-chloro-3-methylbutyl)furan-3-carboxamide
CID 106856206
1-(2-bromofuran-3-yl)-2-(3-methylphenyl)ethanone
CID 106854616

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromofuran-3-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(2-bromofuran-3-yl)-3-methylbutan-1-one (CID 106856556) is 1-(2-bromofuran-3-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2-bromofuran-3-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2-bromofuran-3-yl)-3-methylbutan-1-one is CC(C)CC(=O)c1ccoc1Br.
What is the InChIKey of 1-(2-bromofuran-3-yl)-3-methylbutan-1-one?
The InChIKey is ZGHSAKVFRJMPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-6(2)5-8(11)7-3-4-12-9(7)10/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-(2-bromofuran-3-yl)-3-methylbutan-1-one?
1-(2-bromofuran-3-yl)-3-methylbutan-1-one has a molecular weight of 231.09 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromofuran-3-yl)-3-methylbutan-1-one is sourced from PubChem (CID 106856556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).