4-bromo-5-(4-methylphenyl)furan-2,3-dione

C11H7BrO3 — CID 13229871

IUPAC4-bromo-5-(4-methylphenyl)furan-2,3-dione
SMILESCc1ccc(C2=C(Br)C(=O)C(=O)O2)cc1
InChIInChI=1S/C11H7BrO3/c1-6-2-4-7(5-3-6)10-8(12)9(13)11(14)15-10/h2-5H,1H3
InChIKeyJFAORITYKDSWRA-UHFFFAOYSA-N
MW267.08 g/mol
LogP2.18
Rot. Bonds1

About 4-bromo-5-(4-methylphenyl)furan-2,3-dione

4-bromo-5-(4-methylphenyl)furan-2,3-dione (PubChem CID 13229871) has the molecular formula C11H7BrO3 and a molecular weight of 267.08 g/mol. Its IUPAC name is 4-bromo-5-(4-methylphenyl)furan-2,3-dione.

Molecular Properties

Compound Name4-bromo-5-(4-methylphenyl)furan-2,3-dione
PubChem CID13229871
Molecular FormulaC11H7BrO3
Molecular Weight267.08 g/mol
Exact Mass265.96
IUPAC Name4-bromo-5-(4-methylphenyl)furan-2,3-dione
SMILESCc1ccc(C2=C(Br)C(=O)C(=O)O2)cc1
InChIInChI=1S/C11H7BrO3/c1-6-2-4-7(5-3-6)10-8(12)9(13)11(14)15-10/h2-5H,1H3
InChIKeyJFAORITYKDSWRA-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.08
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-methylphenyl)furan-2,3-dione?
The IUPAC name of 4-bromo-5-(4-methylphenyl)furan-2,3-dione (CID 13229871) is 4-bromo-5-(4-methylphenyl)furan-2,3-dione.
What is the SMILES notation for 4-bromo-5-(4-methylphenyl)furan-2,3-dione?
The canonical SMILES for 4-bromo-5-(4-methylphenyl)furan-2,3-dione is Cc1ccc(C2=C(Br)C(=O)C(=O)O2)cc1.
What is the InChIKey of 4-bromo-5-(4-methylphenyl)furan-2,3-dione?
The InChIKey is JFAORITYKDSWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO3/c1-6-2-4-7(5-3-6)10-8(12)9(13)11(14)15-10/h2-5H,1H3.
What are the key properties of 4-bromo-5-(4-methylphenyl)furan-2,3-dione?
4-bromo-5-(4-methylphenyl)furan-2,3-dione has a molecular weight of 267.08 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-methylphenyl)furan-2,3-dione is sourced from PubChem (CID 13229871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).