3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione

C7H12N2O4 — CID 139372861

IUPAC3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione
SMILESCC(C)(C)N1C(=O)OC(=O)NC1O
InChIInChI=1S/C7H12N2O4/c1-7(2,3)9-4(10)8-5(11)13-6(9)12/h4,10H,1-3H3,(H,8,11)
InChIKeyNQYVPAQHORFLQU-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.22
Rot. Bonds

About 3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione

3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione (PubChem CID 139372861) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione.

Molecular Properties

Compound Name3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione
PubChem CID139372861
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione
SMILESCC(C)(C)N1C(=O)OC(=O)NC1O
InChIInChI=1S/C7H12N2O4/c1-7(2,3)9-4(10)8-5(11)13-6(9)12/h4,10H,1-3H3,(H,8,11)
InChIKeyNQYVPAQHORFLQU-UHFFFAOYSA-N
XLogP0.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,5-Ditert-butyl-6-hydroperoxy-4-hydroxy-1,3,5-triazinan-2-one
CID 21292573
(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 3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione?
The IUPAC name of 3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione (CID 139372861) is 3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione.
What is the SMILES notation for 3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione?
The canonical SMILES for 3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione is CC(C)(C)N1C(=O)OC(=O)NC1O.
What is the InChIKey of 3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione?
The InChIKey is NQYVPAQHORFLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-7(2,3)9-4(10)8-5(11)13-6(9)12/h4,10H,1-3H3,(H,8,11).
What are the key properties of 3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione?
3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione has a molecular weight of 188.18 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-hydroxy-1,3,5-oxadiazinane-2,6-dione is sourced from PubChem (CID 139372861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).