5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole

C3F5N5O2 — CID 87666212

IUPAC5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole
SMILESO=[N+]([O-])c1nnn(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C3F5N5O2/c4-2(5,6)3(7,8)13-10-1(9-11-13)12(14)15
InChIKeyXSNXHOKUYQCOPD-UHFFFAOYSA-N
MW233.06 g/mol
LogP0.69
Rot. Bonds2

About 5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole

5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole (PubChem CID 87666212) has the molecular formula C3F5N5O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole.

Molecular Properties

Compound Name5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole
PubChem CID87666212
Molecular FormulaC3F5N5O2
Molecular Weight233.06 g/mol
Exact Mass233.00
IUPAC Name5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole
SMILESO=[N+]([O-])c1nnn(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C3F5N5O2/c4-2(5,6)3(7,8)13-10-1(9-11-13)12(14)15
InChIKeyXSNXHOKUYQCOPD-UHFFFAOYSA-N
XLogP0.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole?
The IUPAC name of 5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole (CID 87666212) is 5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole.
What is the SMILES notation for 5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole?
The canonical SMILES for 5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole is O=[N+]([O-])c1nnn(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole?
The InChIKey is XSNXHOKUYQCOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3F5N5O2/c4-2(5,6)3(7,8)13-10-1(9-11-13)12(14)15.
What are the key properties of 5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole?
5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole has a molecular weight of 233.06 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(1,1,2,2,2-pentafluoroethyl)tetrazole is sourced from PubChem (CID 87666212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).