2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate

C6H8N6O6 — CID 3644089

IUPAC2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCCO[N+](=O)[O-]
InChIInChI=1S/C6H8N6O6/c13-5(7-1-2-18-12(16)17)3-10-4-8-6(9-10)11(14)15/h4H,1-3H2,(H,7,13)
InChIKeyORKKFEBPZKYKCR-UHFFFAOYSA-N
MW260.17 g/mol
LogP-1.49
Rot. Bonds7

About 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate

2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate (PubChem CID 3644089) has the molecular formula C6H8N6O6 and a molecular weight of 260.17 g/mol. Its IUPAC name is 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate.

Molecular Properties

Compound Name2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate
PubChem CID3644089
Molecular FormulaC6H8N6O6
Molecular Weight260.17 g/mol
Exact Mass260.05
IUPAC Name2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCCO[N+](=O)[O-]
InChIInChI=1S/C6H8N6O6/c13-5(7-1-2-18-12(16)17)3-10-4-8-6(9-10)11(14)15/h4H,1-3H2,(H,7,13)
InChIKeyORKKFEBPZKYKCR-UHFFFAOYSA-N
XLogP-1.49
TPSA155.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate?
The IUPAC name of 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate (CID 3644089) is 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate.
What is the SMILES notation for 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate?
The canonical SMILES for 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate is O=C(Cn1cnc([N+](=O)[O-])n1)NCCO[N+](=O)[O-].
What is the InChIKey of 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate?
The InChIKey is ORKKFEBPZKYKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6O6/c13-5(7-1-2-18-12(16)17)3-10-4-8-6(9-10)11(14)15/h4H,1-3H2,(H,7,13).
What are the key properties of 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate?
2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate has a molecular weight of 260.17 g/mol, XLogP of -1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]ethyl nitrate is sourced from PubChem (CID 3644089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).