Pirenoxine

C₁₆H₈N₂O₅ — CID 4846

About Pirenoxine

Pirenoxine (PubChem CID 4846) has the molecular formula C₁₆H₈N₂O₅ and a molecular weight of 308.25 g/mol. Its IUPAC name is 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid.

Molecular Properties

• Compound Name: Pirenoxine
• PubChem CID: 4846
• Molecular Formula: C₁₆H₈N₂O₅
• Molecular Weight: 308.25 g/mol
• Exact Mass: 308.04
• IUPAC Name: 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid
• SMILES: O=C(O)c1cc(=O)c2c3nc4ccccc4oc-3cc(=O)c2[nH]1
• InChI: InChI=1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)
• InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 113.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.25
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Pirenoxine?

The IUPAC name of Pirenoxine (CID 4846) is 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid.

What is the SMILES notation for Pirenoxine?

The canonical SMILES for Pirenoxine is O=C(O)c1cc(=O)c2c3nc4ccccc4oc-3cc(=O)c2[nH]1.

What is the InChIKey of Pirenoxine?

The InChIKey is OKPNYGAWTYOBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22).

What are the key properties of Pirenoxine?

Pirenoxine has a molecular weight of 308.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Pirenoxine is sourced from PubChem (CID 4846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4846 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3476 — approved-drug record (CC BY-SA 4.0)

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