6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one

C12H15NO3 — CID 117315574

IUPAC6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(C)(C)O)cc21
InChIInChI=1S/C12H15NO3/c1-12(2,15)8-4-5-10-9(6-8)13(3)11(14)7-16-10/h4-6,15H,7H2,1-3H3
InChIKeyIQGVWUOIEYTKEZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.27
Rot. Bonds1

About 6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one

6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 117315574) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID117315574
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(C)(C)O)cc21
InChIInChI=1S/C12H15NO3/c1-12(2,15)8-4-5-10-9(6-8)13(3)11(14)7-16-10/h4-6,15H,7H2,1-3H3
InChIKeyIQGVWUOIEYTKEZ-UHFFFAOYSA-N
XLogP1.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanoic acid
CID 98034495
7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 59264598
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
7-(1-amino-2-hydroxypropan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82480880
N-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 115191036
6-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydroquinolin-2-one
CID 117312742
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
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

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one (CID 117315574) is 6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(C)(C)O)cc21.
What is the InChIKey of 6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is IQGVWUOIEYTKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,15)8-4-5-10-9(6-8)13(3)11(14)7-16-10/h4-6,15H,7H2,1-3H3.
What are the key properties of 6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one?
6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 221.26 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 117315574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).