Itramin

C₂H₆N₂O₃ — CID 26001

About Itramin

Itramin (PubChem CID 26001) has the molecular formula C₂H₆N₂O₃ and a molecular weight of 106.08 g/mol. Its IUPAC name is 2-aminoethyl nitrate.

Molecular Properties

• Compound Name: Itramin
• PubChem CID: 26001
• Molecular Formula: C₂H₆N₂O₃
• Molecular Weight: 106.08 g/mol
• Exact Mass: 106.04
• IUPAC Name: 2-aminoethyl nitrate
• SMILES: NCCO[N+](=O)[O-]
• InChI: InChI=1S/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2
• InChIKey: KZTZJUQNSSLNAG-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 7
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	106.08
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 Itramin?

The IUPAC name of Itramin (CID 26001) is 2-aminoethyl nitrate.

What is the SMILES notation for Itramin?

The canonical SMILES for Itramin is NCCO[N+](=O)[O-].

What is the InChIKey of Itramin?

The InChIKey is KZTZJUQNSSLNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2.

What are the key properties of Itramin?

Itramin has a molecular weight of 106.08 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Itramin is sourced from PubChem (CID 26001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 26001 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4583 — approved-drug record (CC BY-SA 4.0)

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