Trolnitrate

C₆H₁₂N₄O₉ — CID 11499

About Trolnitrate

Trolnitrate (PubChem CID 11499) has the molecular formula C₆H₁₂N₄O₉ and a molecular weight of 284.18 g/mol. Its IUPAC name is 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate.

Molecular Properties

• Compound Name: Trolnitrate
• PubChem CID: 11499
• Molecular Formula: C₆H₁₂N₄O₉
• Molecular Weight: 284.18 g/mol
• Exact Mass: 284.06
• IUPAC Name: 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate
• SMILES: O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
• InChI: InChI=1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2
• InChIKey: HWKQNAWCHQMZHK-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 160.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.18
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	0
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 Trolnitrate?

The IUPAC name of Trolnitrate (CID 11499) is 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate.

What is the SMILES notation for Trolnitrate?

The canonical SMILES for Trolnitrate is O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-].

What is the InChIKey of Trolnitrate?

The InChIKey is HWKQNAWCHQMZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2.

What are the key properties of Trolnitrate?

Trolnitrate has a molecular weight of 284.18 g/mol, XLogP of -1.09, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Trolnitrate is sourced from PubChem (CID 11499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11499 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2770 — approved-drug record (CC BY-SA 4.0)

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