2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one

C15H17NO4 — CID 62213155

IUPAC2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)C3CCCCO3)cc2NC1=O
InChIInChI=1S/C15H17NO4/c1-9-15(18)16-11-8-10(5-6-12(11)20-9)14(17)13-4-2-3-7-19-13/h5-6,8-9,13H,2-4,7H2,1H3,(H,16,18)
InChIKeyGOSWHYZTFWTHTD-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.16
Rot. Bonds2

About 2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one

2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 62213155) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID62213155
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(=O)C3CCCCO3)cc2NC1=O
InChIInChI=1S/C15H17NO4/c1-9-15(18)16-11-8-10(5-6-12(11)20-9)14(17)13-4-2-3-7-19-13/h5-6,8-9,13H,2-4,7H2,1H3,(H,16,18)
InChIKeyGOSWHYZTFWTHTD-UHFFFAOYSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-(2-methyloxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 79759663
6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710
2-methyl-6-(pyrrolidine-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 116916888
6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43339532
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
2-methyl-6-[2-(methylamino)acetyl]-4H-1,4-benzoxazin-3-one
CID 82496236
2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340891
4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate
CID 78464300

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one (CID 62213155) is 2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(=O)C3CCCCO3)cc2NC1=O.
What is the InChIKey of 2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is GOSWHYZTFWTHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9-15(18)16-11-8-10(5-6-12(11)20-9)14(17)13-4-2-3-7-19-13/h5-6,8-9,13H,2-4,7H2,1H3,(H,16,18).
What are the key properties of 2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one?
2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 275.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 62213155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).