4-bromo-5,5-dimethylfuran-2-one

C6H7BrO2 — CID 12671960

IUPAC4-bromo-5,5-dimethylfuran-2-one
SMILESCC1(C)OC(=O)C=C1Br
InChIInChI=1S/C6H7BrO2/c1-6(2)4(7)3-5(8)9-6/h3H,1-2H3
InChIKeyQRYVOYSLXSEKBL-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.60
Rot. Bonds

About 4-bromo-5,5-dimethylfuran-2-one

4-bromo-5,5-dimethylfuran-2-one (PubChem CID 12671960) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is 4-bromo-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name4-bromo-5,5-dimethylfuran-2-one
PubChem CID12671960
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name4-bromo-5,5-dimethylfuran-2-one
SMILESCC1(C)OC(=O)C=C1Br
InChIInChI=1S/C6H7BrO2/c1-6(2)4(7)3-5(8)9-6/h3H,1-2H3
InChIKeyQRYVOYSLXSEKBL-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,5-dimethylfuran-2-one?
The IUPAC name of 4-bromo-5,5-dimethylfuran-2-one (CID 12671960) is 4-bromo-5,5-dimethylfuran-2-one.
What is the SMILES notation for 4-bromo-5,5-dimethylfuran-2-one?
The canonical SMILES for 4-bromo-5,5-dimethylfuran-2-one is CC1(C)OC(=O)C=C1Br.
What is the InChIKey of 4-bromo-5,5-dimethylfuran-2-one?
The InChIKey is QRYVOYSLXSEKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO2/c1-6(2)4(7)3-5(8)9-6/h3H,1-2H3.
What are the key properties of 4-bromo-5,5-dimethylfuran-2-one?
4-bromo-5,5-dimethylfuran-2-one has a molecular weight of 191.02 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,5-dimethylfuran-2-one is sourced from PubChem (CID 12671960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).