Carmustine

C₅H₉Cl₂N₃O₂ — CID 2578

About Carmustine

Carmustine (PubChem CID 2578) has the molecular formula C₅H₉Cl₂N₃O₂ and a molecular weight of 214.05 g/mol. Its IUPAC name is 1,3-bis(2-chloroethyl)-1-nitrosourea.

Molecular Properties

• Compound Name: Carmustine
• PubChem CID: 2578
• Molecular Formula: C₅H₉Cl₂N₃O₂
• Molecular Weight: 214.05 g/mol
• Exact Mass: 213.01
• IUPAC Name: 1,3-bis(2-chloroethyl)-1-nitrosourea
• SMILES: O=NN(CCCl)C(=O)NCCCl
• InChI: InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
• InChIKey: DLGOEMSEDOSKAD-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	214.05
LogP ≤ 5	1.16
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 Carmustine?

The IUPAC name of Carmustine (CID 2578) is 1,3-bis(2-chloroethyl)-1-nitrosourea.

What is the SMILES notation for Carmustine?

The canonical SMILES for Carmustine is O=NN(CCCl)C(=O)NCCCl.

What is the InChIKey of Carmustine?

The InChIKey is DLGOEMSEDOSKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11).

What are the key properties of Carmustine?

Carmustine has a molecular weight of 214.05 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Carmustine is sourced from PubChem (CID 2578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2578 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 512 — approved-drug record (CC BY-SA 4.0)

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