Lomustine

C₉H₁₆ClN₃O₂ — CID 3950

About Lomustine

Lomustine (PubChem CID 3950) has the molecular formula C₉H₁₆ClN₃O₂ and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea.

Molecular Properties

• Compound Name: Lomustine
• PubChem CID: 3950
• Molecular Formula: C₉H₁₆ClN₃O₂
• Molecular Weight: 233.70 g/mol
• Exact Mass: 233.09
• IUPAC Name: 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea
• SMILES: O=NN(CCCl)C(=O)NC1CCCCC1
• InChI: InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
• InChIKey: GQYIWUVLTXOXAJ-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	233.70
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Lomustine?

The IUPAC name of Lomustine (CID 3950) is 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea.

What is the SMILES notation for Lomustine?

The canonical SMILES for Lomustine is O=NN(CCCl)C(=O)NC1CCCCC1.

What is the InChIKey of Lomustine?

The InChIKey is GQYIWUVLTXOXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14).

What are the key properties of Lomustine?

Lomustine has a molecular weight of 233.70 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Lomustine is sourced from PubChem (CID 3950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3950 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1596 — approved-drug record (CC BY-SA 4.0)

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