3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one

C7H8Br2O2 — CID 59324213

IUPAC3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one
SMILESCC1=C(Br)C(C(C)Br)OC1=O
InChIInChI=1S/C7H8Br2O2/c1-3-5(9)6(4(2)8)11-7(3)10/h4,6H,1-2H3
InChIKeyFESVWVSEZAYUKK-UHFFFAOYSA-N
MW283.95 g/mol
LogP2.36
Rot. Bonds1

About 3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one

3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one (PubChem CID 59324213) has the molecular formula C7H8Br2O2 and a molecular weight of 283.95 g/mol. Its IUPAC name is 3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one
PubChem CID59324213
Molecular FormulaC7H8Br2O2
Molecular Weight283.95 g/mol
Exact Mass281.89
IUPAC Name3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one
SMILESCC1=C(Br)C(C(C)Br)OC1=O
InChIInChI=1S/C7H8Br2O2/c1-3-5(9)6(4(2)8)11-7(3)10/h4,6H,1-2H3
InChIKeyFESVWVSEZAYUKK-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one?
The IUPAC name of 3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one (CID 59324213) is 3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one.
What is the SMILES notation for 3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one?
The canonical SMILES for 3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one is CC1=C(Br)C(C(C)Br)OC1=O.
What is the InChIKey of 3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one?
The InChIKey is FESVWVSEZAYUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2O2/c1-3-5(9)6(4(2)8)11-7(3)10/h4,6H,1-2H3.
What are the key properties of 3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one?
3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one has a molecular weight of 283.95 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one is sourced from PubChem (CID 59324213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).