Phenytoin

C₁₅H₁₂N₂O₂ — CID 1775

About Phenytoin

Phenytoin (PubChem CID 1775) has the molecular formula C₁₅H₁₂N₂O₂ and a molecular weight of 252.27 g/mol. Its IUPAC name is 5,5-diphenylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: Phenytoin
• PubChem CID: 1775
• Molecular Formula: C₁₅H₁₂N₂O₂
• Molecular Weight: 252.27 g/mol
• Exact Mass: 252.09
• IUPAC Name: 5,5-diphenylimidazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
• InChI: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
• InChIKey: CXOFVDLJLONNDW-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.27
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Phenytoin?

The IUPAC name of Phenytoin (CID 1775) is 5,5-diphenylimidazolidine-2,4-dione.

What is the SMILES notation for Phenytoin?

The canonical SMILES for Phenytoin is O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1.

What is the InChIKey of Phenytoin?

The InChIKey is CXOFVDLJLONNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19).

What are the key properties of Phenytoin?

Phenytoin has a molecular weight of 252.27 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Phenytoin is sourced from PubChem (CID 1775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 1775 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2152 — approved-drug record (CC BY-SA 4.0)

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