2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one

C17H25NO2 — CID 58564303

IUPAC2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one
SMILESCN1C(=O)c2ccccc2OC1(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H25NO2/c1-15(2,3)17(16(4,5)6)18(7)14(19)12-10-8-9-11-13(12)20-17/h8-11H,1-7H3
InChIKeyHYCGVJKLPYFQEC-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.94
Rot. Bonds

About 2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one

2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one (PubChem CID 58564303) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one
PubChem CID58564303
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one
SMILESCN1C(=O)c2ccccc2OC1(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H25NO2/c1-15(2,3)17(16(4,5)6)18(7)14(19)12-10-8-9-11-13(12)20-17/h8-11H,1-7H3
InChIKeyHYCGVJKLPYFQEC-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one?
The IUPAC name of 2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one (CID 58564303) is 2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one.
What is the SMILES notation for 2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one?
The canonical SMILES for 2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one is CN1C(=O)c2ccccc2OC1(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one?
The InChIKey is HYCGVJKLPYFQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-15(2,3)17(16(4,5)6)18(7)14(19)12-10-8-9-11-13(12)20-17/h8-11H,1-7H3.
What are the key properties of 2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one?
2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one has a molecular weight of 275.39 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-ditert-butyl-3-methyl-1,3-benzoxazin-4-one is sourced from PubChem (CID 58564303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).