Isosorbide dinitrate

C₆H₈N₂O₈ — CID 6883

About Isosorbide dinitrate

Isosorbide dinitrate (PubChem CID 6883) has the molecular formula C₆H₈N₂O₈ and a molecular weight of 236.14 g/mol. Its IUPAC name is [(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

• Compound Name: Isosorbide dinitrate
• PubChem CID: 6883
• Molecular Formula: C₆H₈N₂O₈
• Molecular Weight: 236.14 g/mol
• Exact Mass: 236.03
• IUPAC Name: [(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
• SMILES: O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
• InChI: InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1
• InChIKey: MOYKHGMNXAOIAT-JGWLITMVSA-N
• XLogP: -1.06
• TPSA: 123.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	236.14
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 Isosorbide dinitrate?

The IUPAC name of Isosorbide dinitrate (CID 6883) is [(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

What is the SMILES notation for Isosorbide dinitrate?

The canonical SMILES for Isosorbide dinitrate is O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].

What is the InChIKey of Isosorbide dinitrate?

The InChIKey is MOYKHGMNXAOIAT-JGWLITMVSA-N. The full InChI is InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1.

What are the key properties of Isosorbide dinitrate?

Isosorbide dinitrate has a molecular weight of 236.14 g/mol, XLogP of -1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Isosorbide dinitrate is sourced from PubChem (CID 6883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6883 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1505 — approved-drug record (CC BY-SA 4.0)

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