2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol

C5H8N8O7 — CID 102099089

IUPAC2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol
SMILESO=[N+]([O-])C(CNc1nnnn1CCO)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H8N8O7/c14-2-1-10-4(7-8-9-10)6-3-5(11(15)16,12(17)18)13(19)20/h14H,1-3H2,(H,6,7,9)
InChIKeyLUCRCKOPEXFEQC-UHFFFAOYSA-N
MW292.17 g/mol
LogP-2.44
Rot. Bonds8

About 2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol

2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol (PubChem CID 102099089) has the molecular formula C5H8N8O7 and a molecular weight of 292.17 g/mol. Its IUPAC name is 2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol
PubChem CID102099089
Molecular FormulaC5H8N8O7
Molecular Weight292.17 g/mol
Exact Mass292.05
IUPAC Name2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol
SMILESO=[N+]([O-])C(CNc1nnnn1CCO)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H8N8O7/c14-2-1-10-4(7-8-9-10)6-3-5(11(15)16,12(17)18)13(19)20/h14H,1-3H2,(H,6,7,9)
InChIKeyLUCRCKOPEXFEQC-UHFFFAOYSA-N
XLogP-2.44
TPSA205.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.17
LogP ≤ 5-2.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol?
The IUPAC name of 2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol (CID 102099089) is 2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol is O=[N+]([O-])C(CNc1nnnn1CCO)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol?
The InChIKey is LUCRCKOPEXFEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N8O7/c14-2-1-10-4(7-8-9-10)6-3-5(11(15)16,12(17)18)13(19)20/h14H,1-3H2,(H,6,7,9).
What are the key properties of 2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol?
2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol has a molecular weight of 292.17 g/mol, XLogP of -2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2,2-trinitroethylamino)tetrazol-1-yl]ethanol is sourced from PubChem (CID 102099089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).