5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one

C13H23NO2 — CID 20872118

IUPAC5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one
SMILESCN1COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C13H23NO2/c1-12(2,3)9-10(13(4,5)6)16-8-14(7)11(9)15/h8H2,1-7H3
InChIKeySWYWFQWYTVUMHU-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.78
Rot. Bonds

About 5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one

5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one (PubChem CID 20872118) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one
PubChem CID20872118
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one
SMILESCN1COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C13H23NO2/c1-12(2,3)9-10(13(4,5)6)16-8-14(7)11(9)15/h8H2,1-7H3
InChIKeySWYWFQWYTVUMHU-UHFFFAOYSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one?
The IUPAC name of 5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one (CID 20872118) is 5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one is CN1COC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one?
The InChIKey is SWYWFQWYTVUMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-12(2,3)9-10(13(4,5)6)16-8-14(7)11(9)15/h8H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one?
5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one has a molecular weight of 225.33 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-3-methyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 20872118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).