Nicotinic acid

C₆H₅NO₂ — CID 938

About Nicotinic acid

Nicotinic acid (PubChem CID 938) has the molecular formula C₆H₅NO₂ and a molecular weight of 123.11 g/mol. Its IUPAC name is pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: Nicotinic acid
• PubChem CID: 938
• Molecular Formula: C₆H₅NO₂
• Molecular Weight: 123.11 g/mol
• Exact Mass: 123.03
• IUPAC Name: pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cccnc1
• InChI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
• InChIKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	123.11
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Nicotinic acid?

The IUPAC name of Nicotinic acid (CID 938) is pyridine-3-carboxylic acid.

What is the SMILES notation for Nicotinic acid?

The canonical SMILES for Nicotinic acid is O=C(O)c1cccnc1.

What is the InChIKey of Nicotinic acid?

The InChIKey is PVNIIMVLHYAWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9).

What are the key properties of Nicotinic acid?

Nicotinic acid has a molecular weight of 123.11 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Nicotinic acid is sourced from PubChem (CID 938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 938 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2835 — approved-drug record (CC BY-SA 4.0)

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