Anisindione

C₁₆H₁₂O₃ — CID 2197

About Anisindione

Anisindione (PubChem CID 2197) has the molecular formula C₁₆H₁₂O₃ and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)indene-1,3-dione.

Molecular Properties

• Compound Name: Anisindione
• PubChem CID: 2197
• Molecular Formula: C₁₆H₁₂O₃
• Molecular Weight: 252.27 g/mol
• Exact Mass: 252.08
• IUPAC Name: 2-(4-methoxyphenyl)indene-1,3-dione
• SMILES: COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
• InChIKey: XRCFXMGQEVUZFC-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.27
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 Anisindione?

The IUPAC name of Anisindione (CID 2197) is 2-(4-methoxyphenyl)indene-1,3-dione.

What is the SMILES notation for Anisindione?

The canonical SMILES for Anisindione is COc1ccc(C2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of Anisindione?

The InChIKey is XRCFXMGQEVUZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3.

What are the key properties of Anisindione?

Anisindione has a molecular weight of 252.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Anisindione is sourced from PubChem (CID 2197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2197 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 222 — approved-drug record (CC BY-SA 4.0)

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