Pentanitrine

C₅H₈N₄O₁₂ — CID 6518

About Pentanitrine

Pentanitrine (PubChem CID 6518) has the molecular formula C₅H₈N₄O₁₂ and a molecular weight of 316.14 g/mol. Its IUPAC name is [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate.

Molecular Properties

• Compound Name: Pentanitrine
• PubChem CID: 6518
• Molecular Formula: C₅H₈N₄O₁₂
• Molecular Weight: 316.14 g/mol
• Exact Mass: 316.01
• IUPAC Name: [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate
• SMILES: O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
• InChI: InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2
• InChIKey: TZRXHJWUDPFEEY-UHFFFAOYSA-N
• XLogP: -1.19
• TPSA: 209.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.14
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 Pentanitrine?

The IUPAC name of Pentanitrine (CID 6518) is [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate.

What is the SMILES notation for Pentanitrine?

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

What is the InChIKey of Pentanitrine?

The InChIKey is TZRXHJWUDPFEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2.

What are the key properties of Pentanitrine?

Pentanitrine has a molecular weight of 316.14 g/mol, XLogP of -1.19, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Pentanitrine is sourced from PubChem (CID 6518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6518 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2087 — approved-drug record (CC BY-SA 4.0)

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