3-bromo-4-hexylfuran-2,5-dione

C10H13BrO3 — CID 52942342

IUPAC3-bromo-4-hexylfuran-2,5-dione
SMILESCCCCCCC1=C(Br)C(=O)OC1=O
InChIInChI=1S/C10H13BrO3/c1-2-3-4-5-6-7-8(11)10(13)14-9(7)12/h2-6H2,1H3
InChIKeyKUKZUPGSOPDBEA-UHFFFAOYSA-N
MW261.11 g/mol
LogP2.69
Rot. Bonds5

About 3-bromo-4-hexylfuran-2,5-dione

3-bromo-4-hexylfuran-2,5-dione (PubChem CID 52942342) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is 3-bromo-4-hexylfuran-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-hexylfuran-2,5-dione
PubChem CID52942342
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name3-bromo-4-hexylfuran-2,5-dione
SMILESCCCCCCC1=C(Br)C(=O)OC1=O
InChIInChI=1S/C10H13BrO3/c1-2-3-4-5-6-7-8(11)10(13)14-9(7)12/h2-6H2,1H3
InChIKeyKUKZUPGSOPDBEA-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-bromo-4-hexylfuran-2,5-dione 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-4-hexylfuran-2,5-dione?
The IUPAC name of 3-bromo-4-hexylfuran-2,5-dione (CID 52942342) is 3-bromo-4-hexylfuran-2,5-dione.
What is the SMILES notation for 3-bromo-4-hexylfuran-2,5-dione?
The canonical SMILES for 3-bromo-4-hexylfuran-2,5-dione is CCCCCCC1=C(Br)C(=O)OC1=O.
What is the InChIKey of 3-bromo-4-hexylfuran-2,5-dione?
The InChIKey is KUKZUPGSOPDBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-2-3-4-5-6-7-8(11)10(13)14-9(7)12/h2-6H2,1H3.
What are the key properties of 3-bromo-4-hexylfuran-2,5-dione?
3-bromo-4-hexylfuran-2,5-dione has a molecular weight of 261.11 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexylfuran-2,5-dione is sourced from PubChem (CID 52942342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).