4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one

C15H17NO3 — CID 116963361

IUPAC4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C3CCC(=O)CC3)cc21
InChIInChI=1S/C15H17NO3/c1-16-13-8-11(10-2-5-12(17)6-3-10)4-7-14(13)19-9-15(16)18/h4,7-8,10H,2-3,5-6,9H2,1H3
InChIKeyOZLCFICNAMJYDO-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.27
Rot. Bonds1

About 4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one

4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one (PubChem CID 116963361) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one
PubChem CID116963361
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C3CCC(=O)CC3)cc21
InChIInChI=1S/C15H17NO3/c1-16-13-8-11(10-2-5-12(17)6-3-10)4-7-14(13)19-9-15(16)18/h4,7-8,10H,2-3,5-6,9H2,1H3
InChIKeyOZLCFICNAMJYDO-UHFFFAOYSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one (CID 116963361) is 4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C3CCC(=O)CC3)cc21.
What is the InChIKey of 4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one?
The InChIKey is OZLCFICNAMJYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-16-13-8-11(10-2-5-12(17)6-3-10)4-7-14(13)19-9-15(16)18/h4,7-8,10H,2-3,5-6,9H2,1H3.
What are the key properties of 4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one?
4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one has a molecular weight of 259.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-oxocyclohexyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 116963361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).