4,5-dibromo-5-propan-2-ylfuran-2-one

C7H8Br2O2 — CID 14785093

IUPAC4,5-dibromo-5-propan-2-ylfuran-2-one
SMILESCC(C)C1(Br)OC(=O)C=C1Br
InChIInChI=1S/C7H8Br2O2/c1-4(2)7(9)5(8)3-6(10)11-7/h3-4H,1-2H3
InChIKeyUPKJETQBKVKHGY-UHFFFAOYSA-N
MW283.95 g/mol
LogP2.57
Rot. Bonds1

About 4,5-dibromo-5-propan-2-ylfuran-2-one

4,5-dibromo-5-propan-2-ylfuran-2-one (PubChem CID 14785093) has the molecular formula C7H8Br2O2 and a molecular weight of 283.95 g/mol. Its IUPAC name is 4,5-dibromo-5-propan-2-ylfuran-2-one.

Molecular Properties

Compound Name4,5-dibromo-5-propan-2-ylfuran-2-one
PubChem CID14785093
Molecular FormulaC7H8Br2O2
Molecular Weight283.95 g/mol
Exact Mass281.89
IUPAC Name4,5-dibromo-5-propan-2-ylfuran-2-one
SMILESCC(C)C1(Br)OC(=O)C=C1Br
InChIInChI=1S/C7H8Br2O2/c1-4(2)7(9)5(8)3-6(10)11-7/h3-4H,1-2H3
InChIKeyUPKJETQBKVKHGY-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.95
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-dibromo-5-propan-2-ylfuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-Dibromo-5-methylfuran-2-one
CID 14708622
3-bromo-2-propan-2-yl-2H-furan-5-one
CID 14785092
InChI=1/C7H9BrO3/c1-4(2)7(10)5(8)3-6(9)11-7/h3-4,10H,1-2H
CID 14785095
5-Bromo-5-(dibromomethyl)-4-methylfuran-2-one
CID 9902929
4-Bromo-5,5-dimethylfuran-2-one
CID 12671960
3,5-Dibromo-4-oxo-1-(propan-2-yl)cyclohexa-2,5-dien-1-yl acetate
CID 71397163

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-5-propan-2-ylfuran-2-one?
The IUPAC name of 4,5-dibromo-5-propan-2-ylfuran-2-one (CID 14785093) is 4,5-dibromo-5-propan-2-ylfuran-2-one.
What is the SMILES notation for 4,5-dibromo-5-propan-2-ylfuran-2-one?
The canonical SMILES for 4,5-dibromo-5-propan-2-ylfuran-2-one is CC(C)C1(Br)OC(=O)C=C1Br.
What is the InChIKey of 4,5-dibromo-5-propan-2-ylfuran-2-one?
The InChIKey is UPKJETQBKVKHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2O2/c1-4(2)7(9)5(8)3-6(10)11-7/h3-4H,1-2H3.
What are the key properties of 4,5-dibromo-5-propan-2-ylfuran-2-one?
4,5-dibromo-5-propan-2-ylfuran-2-one has a molecular weight of 283.95 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-5-propan-2-ylfuran-2-one is sourced from PubChem (CID 14785093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).