Cotinine

C₁₀H₁₂N₂O — CID 854019

About Cotinine

Cotinine (PubChem CID 854019) has the molecular formula C₁₀H₁₂N₂O and a molecular weight of 176.22 g/mol. Its IUPAC name is (5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one.

Molecular Properties

• Compound Name: Cotinine
• PubChem CID: 854019
• Molecular Formula: C₁₀H₁₂N₂O
• Molecular Weight: 176.22 g/mol
• Exact Mass: 176.09
• IUPAC Name: (5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
• SMILES: CN1C(=O)CC[C@H]1c1cccnc1
• InChI: InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
• InChIKey: UIKROCXWUNQSPJ-VIFPVBQESA-N
• XLogP: 1.37
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	176.22
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Cotinine?

The IUPAC name of Cotinine (CID 854019) is (5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one.

What is the SMILES notation for Cotinine?

The canonical SMILES for Cotinine is CN1C(=O)CC[C@H]1c1cccnc1.

What is the InChIKey of Cotinine?

The InChIKey is UIKROCXWUNQSPJ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1.

What are the key properties of Cotinine?

Cotinine has a molecular weight of 176.22 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Cotinine is sourced from PubChem (CID 854019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 854019 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 737 — approved-drug record (CC BY-SA 4.0)

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