8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one

C15H21NO2 — CID 158771109

IUPAC8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C(C)(C)C)c2c1NC(=O)C(C)(C)O2
InChIInChI=1S/C15H21NO2/c1-9-7-8-10(14(2,3)4)12-11(9)16-13(17)15(5,6)18-12/h7-8H,1-6H3,(H,16,17)
InChIKeyYPJYKKKMWSUPOD-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.40
Rot. Bonds

About 8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one

8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 158771109) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one
PubChem CID158771109
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C(C)(C)C)c2c1NC(=O)C(C)(C)O2
InChIInChI=1S/C15H21NO2/c1-9-7-8-10(14(2,3)4)12-11(9)16-13(17)15(5,6)18-12/h7-8H,1-6H3,(H,16,17)
InChIKeyYPJYKKKMWSUPOD-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one (CID 158771109) is 8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one is Cc1ccc(C(C)(C)C)c2c1NC(=O)C(C)(C)O2.
What is the InChIKey of 8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is YPJYKKKMWSUPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-9-7-8-10(14(2,3)4)12-11(9)16-13(17)15(5,6)18-12/h7-8H,1-6H3,(H,16,17).
What are the key properties of 8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one?
8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 247.34 g/mol, XLogP of 3.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2,2,5-trimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 158771109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).