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

C13H13NO4 — CID 43339532

IUPAC6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C3CCCO3)cc2N1
InChIInChI=1S/C13H13NO4/c15-12-7-18-10-4-3-8(6-9(10)14-12)13(16)11-2-1-5-17-11/h3-4,6,11H,1-2,5,7H2,(H,14,15)
InChIKeyJFWWGRLCVQCXJH-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.38
Rot. Bonds2

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

6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 43339532) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID43339532
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C3CCCO3)cc2N1
InChIInChI=1S/C13H13NO4/c15-12-7-18-10-4-3-8(6-9(10)14-12)13(16)11-2-1-5-17-11/h3-4,6,11H,1-2,5,7H2,(H,14,15)
InChIKeyJFWWGRLCVQCXJH-UHFFFAOYSA-N
XLogP1.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-[(2R)-oxolane-2-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51589221
6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 55132753
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61273172
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
CID 107176343
5-(oxolane-2-carbonyl)-1,3-dihydroindol-2-one
CID 43160614
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 116918543
2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62213155
6-[2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 110801255
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
6-(2,4,5-trimethyloxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 65155065

Frequently Asked Questions

What is the IUPAC name of 6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one (CID 43339532) is 6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)C3CCCO3)cc2N1.
What is the InChIKey of 6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is JFWWGRLCVQCXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12-7-18-10-4-3-8(6-9(10)14-12)13(16)11-2-1-5-17-11/h3-4,6,11H,1-2,5,7H2,(H,14,15).
What are the key properties of 6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one?
6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 247.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43339532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).