tert-butyl N-diazocarbamoperoxoate

C5H9N3O3 — CID 54430086

IUPACtert-butyl N-diazocarbamoperoxoate
SMILESCC(C)(C)OOC(=O)N=[N+]=[N-]
InChIInChI=1S/C5H9N3O3/c1-5(2,3)11-10-4(9)7-8-6/h1-3H3
InChIKeyWGWKOWNEGXTYTH-UHFFFAOYSA-N
MW159.14 g/mol
LogP2.16
Rot. Bonds1

About tert-butyl N-diazocarbamoperoxoate

tert-butyl N-diazocarbamoperoxoate (PubChem CID 54430086) has the molecular formula C5H9N3O3 and a molecular weight of 159.14 g/mol. Its IUPAC name is tert-butyl N-diazocarbamoperoxoate.

Molecular Properties

Compound Nametert-butyl N-diazocarbamoperoxoate
PubChem CID54430086
Molecular FormulaC5H9N3O3
Molecular Weight159.14 g/mol
Exact Mass159.06
IUPAC Nametert-butyl N-diazocarbamoperoxoate
SMILESCC(C)(C)OOC(=O)N=[N+]=[N-]
InChIInChI=1S/C5H9N3O3/c1-5(2,3)11-10-4(9)7-8-6/h1-3H3
InChIKeyWGWKOWNEGXTYTH-UHFFFAOYSA-N
XLogP2.16
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-diazocarbamoperoxoate?
The IUPAC name of tert-butyl N-diazocarbamoperoxoate (CID 54430086) is tert-butyl N-diazocarbamoperoxoate.
What is the SMILES notation for tert-butyl N-diazocarbamoperoxoate?
The canonical SMILES for tert-butyl N-diazocarbamoperoxoate is CC(C)(C)OOC(=O)N=[N+]=[N-].
What is the InChIKey of tert-butyl N-diazocarbamoperoxoate?
The InChIKey is WGWKOWNEGXTYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O3/c1-5(2,3)11-10-4(9)7-8-6/h1-3H3.
What are the key properties of tert-butyl N-diazocarbamoperoxoate?
tert-butyl N-diazocarbamoperoxoate has a molecular weight of 159.14 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-diazocarbamoperoxoate is sourced from PubChem (CID 54430086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).