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

C13H13NO4 — CID 61273172

IUPAC6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C3CCOC3)cc2N1
InChIInChI=1S/C13H13NO4/c15-12-7-18-11-2-1-8(5-10(11)14-12)13(16)9-3-4-17-6-9/h1-2,5,9H,3-4,6-7H2,(H,14,15)
InChIKeyYGTSXYGZBAYELX-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.24
Rot. Bonds2

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

6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 61273172) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID61273172
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C3CCOC3)cc2N1
InChIInChI=1S/C13H13NO4/c15-12-7-18-11-2-1-8(5-10(11)14-12)13(16)9-3-4-17-6-9/h1-2,5,9H,3-4,6-7H2,(H,14,15)
InChIKeyYGTSXYGZBAYELX-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43339532
6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61270465
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 116918543
7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231376
6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
CID 107176343
6-[1-[(2R)-oxolane-2-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51589221
6-(2,4,5-trimethyloxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 65155065
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072

Frequently Asked Questions

What is the IUPAC name of 6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one (CID 61273172) is 6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)C3CCOC3)cc2N1.
What is the InChIKey of 6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is YGTSXYGZBAYELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12-7-18-11-2-1-8(5-10(11)14-12)13(16)9-3-4-17-6-9/h1-2,5,9H,3-4,6-7H2,(H,14,15).
What are the key properties of 6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one?
6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 247.25 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61273172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).