Betaine

C₅H₁₁NO₂ — CID 247

About Betaine

Betaine (PubChem CID 247) has the molecular formula C₅H₁₁NO₂ and a molecular weight of 117.15 g/mol. Its IUPAC name is 2-(trimethylazaniumyl)acetate.

Molecular Properties

• Compound Name: Betaine
• PubChem CID: 247
• Molecular Formula: C₅H₁₁NO₂
• Molecular Weight: 117.15 g/mol
• Exact Mass: 117.08
• IUPAC Name: 2-(trimethylazaniumyl)acetate
• SMILES: C[N+](C)(C)CC(=O)[O-]
• InChI: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
• InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-N
• XLogP: -1.56
• TPSA: 40.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 8
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	117.15
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Betaine?

The IUPAC name of Betaine (CID 247) is 2-(trimethylazaniumyl)acetate.

What is the SMILES notation for Betaine?

The canonical SMILES for Betaine is C[N+](C)(C)CC(=O)[O-].

What is the InChIKey of Betaine?

The InChIKey is KWIUHFFTVRNATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3.

What are the key properties of Betaine?

Betaine has a molecular weight of 117.15 g/mol, XLogP of -1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Betaine is sourced from PubChem (CID 247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 247 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 347 — approved-drug record (CC BY-SA 4.0)

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