Clonitrate

C₃H₅ClN₂O₆ — CID 17468

About Clonitrate

Clonitrate (PubChem CID 17468) has the molecular formula C₃H₅ClN₂O₆ and a molecular weight of 200.53 g/mol. Its IUPAC name is (1-chloro-3-nitrooxypropan-2-yl) nitrate.

Molecular Properties

• Compound Name: Clonitrate
• PubChem CID: 17468
• Molecular Formula: C₃H₅ClN₂O₆
• Molecular Weight: 200.53 g/mol
• Exact Mass: 199.98
• IUPAC Name: (1-chloro-3-nitrooxypropan-2-yl) nitrate
• SMILES: O=[N+]([O-])OCC(CCl)O[N+](=O)[O-]
• InChI: InChI=1S/C3H5ClN2O6/c4-1-3(12-6(9)10)2-11-5(7)8/h3H,1-2H2
• InChIKey: SUAJWTBTMNHVBZ-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 104.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	200.53
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Clonitrate?

The IUPAC name of Clonitrate (CID 17468) is (1-chloro-3-nitrooxypropan-2-yl) nitrate.

What is the SMILES notation for Clonitrate?

The canonical SMILES for Clonitrate is O=[N+]([O-])OCC(CCl)O[N+](=O)[O-].

What is the InChIKey of Clonitrate?

The InChIKey is SUAJWTBTMNHVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClN2O6/c4-1-3(12-6(9)10)2-11-5(7)8/h3H,1-2H2.

What are the key properties of Clonitrate?

Clonitrate has a molecular weight of 200.53 g/mol, XLogP of 0.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Clonitrate is sourced from PubChem (CID 17468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 17468 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3110 — approved-drug record (CC BY-SA 4.0)

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