Phenindione

C₁₅H₁₀O₂ — CID 4760

About Phenindione

Phenindione (PubChem CID 4760) has the molecular formula C₁₅H₁₀O₂ and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-phenylindene-1,3-dione.

Molecular Properties

• Compound Name: Phenindione
• PubChem CID: 4760
• Molecular Formula: C₁₅H₁₀O₂
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.07
• IUPAC Name: 2-phenylindene-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)C1c1ccccc1
• InChI: InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H
• InChIKey: NFBAXHOPROOJAW-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	222.24
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Phenindione?

The IUPAC name of Phenindione (CID 4760) is 2-phenylindene-1,3-dione.

What is the SMILES notation for Phenindione?

The canonical SMILES for Phenindione is O=C1c2ccccc2C(=O)C1c1ccccc1.

What is the InChIKey of Phenindione?

The InChIKey is NFBAXHOPROOJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H.

What are the key properties of Phenindione?

Phenindione has a molecular weight of 222.24 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Phenindione is sourced from PubChem (CID 4760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4760 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2130 — approved-drug record (CC BY-SA 4.0)

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