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

C14H15NO4 — CID 55132753

IUPAC6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C3CCOCC3)cc2N1
InChIInChI=1S/C14H15NO4/c16-13-8-19-12-2-1-10(7-11(12)15-13)14(17)9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16)
InChIKeyIJSKBVZPGSBZRV-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.63
Rot. Bonds2

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

6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 55132753) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID55132753
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C3CCOCC3)cc2N1
InChIInChI=1S/C14H15NO4/c16-13-8-19-12-2-1-10(7-11(12)15-13)14(17)9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16)
InChIKeyIJSKBVZPGSBZRV-UHFFFAOYSA-N
XLogP1.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61273172
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231376
6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43339532
6-[1-[(2R)-oxolane-2-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51589221
6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
CID 107176343
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 116918543
6-(2,4,5-trimethyloxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 65155065
6-[1-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51598794
1-[2-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]acetyl]piperidine-4-carboxamide
CID 95800732
6-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960676
6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 133389563

Frequently Asked Questions

What is the IUPAC name of 6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one (CID 55132753) is 6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)C3CCOCC3)cc2N1.
What is the InChIKey of 6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is IJSKBVZPGSBZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-13-8-19-12-2-1-10(7-11(12)15-13)14(17)9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16).
What are the key properties of 6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one?
6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 261.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 55132753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).