Menadione

C₁₁H₈O₂ — CID 4055

About Menadione

Menadione (PubChem CID 4055) has the molecular formula C₁₁H₈O₂ and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-methylnaphthalene-1,4-dione.

Molecular Properties

• Compound Name: Menadione
• PubChem CID: 4055
• Molecular Formula: C₁₁H₈O₂
• Molecular Weight: 172.18 g/mol
• Exact Mass: 172.05
• IUPAC Name: 2-methylnaphthalene-1,4-dione
• SMILES: CC1=CC(=O)c2ccccc2C1=O
• InChI: InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
• InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	172.18
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Menadione?

The IUPAC name of Menadione (CID 4055) is 2-methylnaphthalene-1,4-dione.

What is the SMILES notation for Menadione?

The canonical SMILES for Menadione is CC1=CC(=O)c2ccccc2C1=O.

What is the InChIKey of Menadione?

The InChIKey is MJVAVZPDRWSRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3.

What are the key properties of Menadione?

Menadione has a molecular weight of 172.18 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Menadione is sourced from PubChem (CID 4055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4055 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1683 — approved-drug record (CC BY-SA 4.0)

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