6-acetyl-4H-1,4-benzoxazin-3-one

C10H9NO3 — CID 3641956

IUPAC6-acetyl-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H9NO3/c1-6(12)7-2-3-9-8(4-7)11-10(13)5-14-9/h2-4H,5H2,1H3,(H,11,13)
InChIKeyBKJFWHFUERNXLJ-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.22
Rot. Bonds1

About 6-acetyl-4H-1,4-benzoxazin-3-one

6-acetyl-4H-1,4-benzoxazin-3-one (PubChem CID 3641956) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 6-acetyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-acetyl-4H-1,4-benzoxazin-3-one
PubChem CID3641956
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name6-acetyl-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H9NO3/c1-6(12)7-2-3-9-8(4-7)11-10(13)5-14-9/h2-4H,5H2,1H3,(H,11,13)
InChIKeyBKJFWHFUERNXLJ-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-acetyl-4H-1,4-benzoxazin-3-one (CID 3641956) is 6-acetyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-acetyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-acetyl-4H-1,4-benzoxazin-3-one is CC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-acetyl-4H-1,4-benzoxazin-3-one?
The InChIKey is BKJFWHFUERNXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-6(12)7-2-3-9-8(4-7)11-10(13)5-14-9/h2-4H,5H2,1H3,(H,11,13).
What are the key properties of 6-acetyl-4H-1,4-benzoxazin-3-one?
6-acetyl-4H-1,4-benzoxazin-3-one has a molecular weight of 191.19 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3641956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).