1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one

C11H23N3O4 — CID 21292573

IUPAC1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one
SMILESCC(C)(C)N1C(=O)NC(O)N(C(C)(C)C)C1OO
InChIInChI=1S/C11H23N3O4/c1-10(2,3)13-7(15)12-8(16)14(9(13)18-17)11(4,5)6/h7,9,15,17H,1-6H3,(H,12,16)
InChIKeyFNUZIVGMKQGDBP-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.96
Rot. Bonds1

About 1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one

1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one (PubChem CID 21292573) has the molecular formula C11H23N3O4 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one
PubChem CID21292573
Molecular FormulaC11H23N3O4
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one
SMILESCC(C)(C)N1C(=O)NC(O)N(C(C)(C)C)C1OO
InChIInChI=1S/C11H23N3O4/c1-10(2,3)13-7(15)12-8(16)14(9(13)18-17)11(4,5)6/h7,9,15,17H,1-6H3,(H,12,16)
InChIKeyFNUZIVGMKQGDBP-UHFFFAOYSA-N
XLogP0.96
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione
CID 139372861
(1-Tert-butyl-5-methyl-4,6-dioxo-1,3,5-triazinan-2-yl)oxidanium
CID 163936005
1-Tert-butyl-6-hydroxy-3-methyl-1,3,5-triazinane-2,4-dione
CID 163936006

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one?
The IUPAC name of 1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one (CID 21292573) is 1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one.
What is the SMILES notation for 1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one?
The canonical SMILES for 1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one is CC(C)(C)N1C(=O)NC(O)N(C(C)(C)C)C1OO.
What is the InChIKey of 1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one?
The InChIKey is FNUZIVGMKQGDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O4/c1-10(2,3)13-7(15)12-8(16)14(9(13)18-17)11(4,5)6/h7,9,15,17H,1-6H3,(H,12,16).
What are the key properties of 1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one?
1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one has a molecular weight of 261.32 g/mol, XLogP of 0.96, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one is sourced from PubChem (CID 21292573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).