1-tert-butyl-5-nitrotetrazole

C5H9N5O2 — CID 69032216

IUPAC1-tert-butyl-5-nitrotetrazole
SMILESCC(C)(C)n1nnnc1[N+](=O)[O-]
InChIInChI=1S/C5H9N5O2/c1-5(2,3)9-4(10(11)12)6-7-8-9/h1-3H3
InChIKeyZBTUYIDSDUDULX-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.34
Rot. Bonds1

About 1-tert-butyl-5-nitrotetrazole

1-tert-butyl-5-nitrotetrazole (PubChem CID 69032216) has the molecular formula C5H9N5O2 and a molecular weight of 171.16 g/mol. Its IUPAC name is 1-tert-butyl-5-nitrotetrazole.

Molecular Properties

Compound Name1-tert-butyl-5-nitrotetrazole
PubChem CID69032216
Molecular FormulaC5H9N5O2
Molecular Weight171.16 g/mol
Exact Mass171.08
IUPAC Name1-tert-butyl-5-nitrotetrazole
SMILESCC(C)(C)n1nnnc1[N+](=O)[O-]
InChIInChI=1S/C5H9N5O2/c1-5(2,3)9-4(10(11)12)6-7-8-9/h1-3H3
InChIKeyZBTUYIDSDUDULX-UHFFFAOYSA-N
XLogP0.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-nitrotetrazole?
The IUPAC name of 1-tert-butyl-5-nitrotetrazole (CID 69032216) is 1-tert-butyl-5-nitrotetrazole.
What is the SMILES notation for 1-tert-butyl-5-nitrotetrazole?
The canonical SMILES for 1-tert-butyl-5-nitrotetrazole is CC(C)(C)n1nnnc1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-5-nitrotetrazole?
The InChIKey is ZBTUYIDSDUDULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5O2/c1-5(2,3)9-4(10(11)12)6-7-8-9/h1-3H3.
What are the key properties of 1-tert-butyl-5-nitrotetrazole?
1-tert-butyl-5-nitrotetrazole has a molecular weight of 171.16 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-nitrotetrazole is sourced from PubChem (CID 69032216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).