Oxiniacic acid

C₆H₅NO₃ — CID 16976

About Oxiniacic acid

Oxiniacic acid (PubChem CID 16976) has the molecular formula C₆H₅NO₃ and a molecular weight of 139.11 g/mol. Its IUPAC name is 1-oxidopyridin-1-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: Oxiniacic acid
• PubChem CID: 16976
• Molecular Formula: C₆H₅NO₃
• Molecular Weight: 139.11 g/mol
• Exact Mass: 139.03
• IUPAC Name: 1-oxidopyridin-1-ium-3-carboxylic acid
• SMILES: O=C(O)c1ccc[n+]([O-])c1
• InChI: InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
• InChIKey: FJCFFCXMEXZEIM-UHFFFAOYSA-N
• XLogP: 0.02
• TPSA: 64.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	139.11
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Oxiniacic acid?

The IUPAC name of Oxiniacic acid (CID 16976) is 1-oxidopyridin-1-ium-3-carboxylic acid.

What is the SMILES notation for Oxiniacic acid?

The canonical SMILES for Oxiniacic acid is O=C(O)c1ccc[n+]([O-])c1.

What is the InChIKey of Oxiniacic acid?

The InChIKey is FJCFFCXMEXZEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9).

What are the key properties of Oxiniacic acid?

Oxiniacic acid has a molecular weight of 139.11 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Oxiniacic acid is sourced from PubChem (CID 16976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16976 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3410 — approved-drug record (CC BY-SA 4.0)

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