Homarine

C₇H₇NO₂ — CID 3620

About Homarine

Homarine (PubChem CID 3620) has the molecular formula C₇H₇NO₂ and a molecular weight of 137.14 g/mol. Its IUPAC name is 1-methylpyridin-1-ium-2-carboxylate.

Molecular Properties

• Compound Name: Homarine
• PubChem CID: 3620
• Molecular Formula: C₇H₇NO₂
• Molecular Weight: 137.14 g/mol
• Exact Mass: 137.05
• IUPAC Name: 1-methylpyridin-1-ium-2-carboxylate
• SMILES: C[n+]1ccccc1C(=O)[O-]
• InChI: InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3
• InChIKey: BRTLKRNVNFIOPJ-UHFFFAOYSA-N
• XLogP: -1.13
• TPSA: 44.01 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	137.14
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Homarine?

The IUPAC name of Homarine (CID 3620) is 1-methylpyridin-1-ium-2-carboxylate.

What is the SMILES notation for Homarine?

The canonical SMILES for Homarine is C[n+]1ccccc1C(=O)[O-].

What is the InChIKey of Homarine?

The InChIKey is BRTLKRNVNFIOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3.

What are the key properties of Homarine?

Homarine has a molecular weight of 137.14 g/mol, XLogP of -1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Homarine is sourced from PubChem (CID 3620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3620 — identifiers, structure, computed properties (public domain)

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