6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one

C9H9NO4 — CID 118920596

IUPAC6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(OO)cc21
InChIInChI=1S/C9H9NO4/c1-10-7-4-6(14-12)2-3-8(7)13-5-9(10)11/h2-4,12H,5H2,1H3
InChIKeyCGQBFSPBCKYREL-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.89
Rot. Bonds1

About 6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one

6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one (PubChem CID 118920596) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
PubChem CID118920596
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(OO)cc21
InChIInChI=1S/C9H9NO4/c1-10-7-4-6(14-12)2-3-8(7)13-5-9(10)11/h2-4,12H,5H2,1H3
InChIKeyCGQBFSPBCKYREL-UHFFFAOYSA-N
XLogP0.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-(4-methoxyphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001096
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
4-methyl-6-piperidin-4-yloxy-1,4-benzoxazin-3-one
CID 22326696
6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 117315574
N-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 115191036
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
CID 82316757
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
6-(2-methoxyethylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82496765
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-oxopropanamide
CID 115175658

Frequently Asked Questions

What is the IUPAC name of 6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one (CID 118920596) is 6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(OO)cc21.
What is the InChIKey of 6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is CGQBFSPBCKYREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-10-7-4-6(14-12)2-3-8(7)13-5-9(10)11/h2-4,12H,5H2,1H3.
What are the key properties of 6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one?
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 195.17 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 118920596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).