6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one

C14H17NO3 — CID 22930196

IUPAC6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)N2
InChIInChI=1S/C14H17NO3/c1-8(16)9-5-10(14(2,3)4)13-11(6-9)15-12(17)7-18-13/h5-6H,7H2,1-4H3,(H,15,17)
InChIKeyGRCDBONYYMAWAI-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.52
Rot. Bonds1

About 6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one

6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one (PubChem CID 22930196) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one
PubChem CID22930196
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)N2
InChIInChI=1S/C14H17NO3/c1-8(16)9-5-10(14(2,3)4)13-11(6-9)15-12(17)7-18-13/h5-6H,7H2,1-4H3,(H,15,17)
InChIKeyGRCDBONYYMAWAI-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one (CID 22930196) is 6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one is CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)N2.
What is the InChIKey of 6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one?
The InChIKey is GRCDBONYYMAWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8(16)9-5-10(14(2,3)4)13-11(6-9)15-12(17)7-18-13/h5-6H,7H2,1-4H3,(H,15,17).
What are the key properties of 6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one?
6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one has a molecular weight of 247.29 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22930196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).