Pentrinitrol

C₅H₉N₃O₁₀ — CID 15353

About Pentrinitrol

Pentrinitrol (PubChem CID 15353) has the molecular formula C₅H₉N₃O₁₀ and a molecular weight of 271.14 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate.

Molecular Properties

• Compound Name: Pentrinitrol
• PubChem CID: 15353
• Molecular Formula: C₅H₉N₃O₁₀
• Molecular Weight: 271.14 g/mol
• Exact Mass: 271.03
• IUPAC Name: [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
• SMILES: O=[N+]([O-])OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-]
• InChI: InChI=1S/C5H9N3O10/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15/h9H,1-4H2
• InChIKey: BRBAEHHXGZRCBK-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 177.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	271.14
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 Pentrinitrol?

The IUPAC name of Pentrinitrol (CID 15353) is [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate.

What is the SMILES notation for Pentrinitrol?

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

What is the InChIKey of Pentrinitrol?

The InChIKey is BRBAEHHXGZRCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O10/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15/h9H,1-4H2.

What are the key properties of Pentrinitrol?

Pentrinitrol has a molecular weight of 271.14 g/mol, XLogP of -1.41, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Pentrinitrol is sourced from PubChem (CID 15353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15353 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3427 — approved-drug record (CC BY-SA 4.0)

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