Metronidazole

C₆H₉N₃O₃ — CID 4173

About Metronidazole

Metronidazole (PubChem CID 4173) has the molecular formula C₆H₉N₃O₃ and a molecular weight of 171.16 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol.

Molecular Properties

• Compound Name: Metronidazole
• PubChem CID: 4173
• Molecular Formula: C₆H₉N₃O₃
• Molecular Weight: 171.16 g/mol
• Exact Mass: 171.06
• IUPAC Name: 2-(2-methyl-5-nitroimidazol-1-yl)ethanol
• SMILES: Cc1ncc([N+](=O)[O-])n1CCO
• InChI: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
• InChIKey: VAOCPAMSLUNLGC-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 81.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	171.16
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Metronidazole?

The IUPAC name of Metronidazole (CID 4173) is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol.

What is the SMILES notation for Metronidazole?

The canonical SMILES for Metronidazole is Cc1ncc([N+](=O)[O-])n1CCO.

What is the InChIKey of Metronidazole?

The InChIKey is VAOCPAMSLUNLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3.

What are the key properties of Metronidazole?

Metronidazole has a molecular weight of 171.16 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Metronidazole is sourced from PubChem (CID 4173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4173 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1790 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.