6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one

C13H15NO4 — CID 116871605

IUPAC6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(CCO)COC3)cc2N1
InChIInChI=1S/C13H15NO4/c15-4-3-13(7-17-8-13)9-1-2-11-10(5-9)14-12(16)6-18-11/h1-2,5,15H,3-4,6-8H2,(H,14,16)
InChIKeyMWTRPCOWVWJZPJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.67
Rot. Bonds3

About 6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one

6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 116871605) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one
PubChem CID116871605
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(CCO)COC3)cc2N1
InChIInChI=1S/C13H15NO4/c15-4-3-13(7-17-8-13)9-1-2-11-10(5-9)14-12(16)6-18-11/h1-2,5,15H,3-4,6-8H2,(H,14,16)
InChIKeyMWTRPCOWVWJZPJ-UHFFFAOYSA-N
XLogP0.67
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
CID 57415809
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 115217508
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate
CID 116964003
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
3-hydroxy-N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 115139190
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
5-[3-(2-sulfanylethyl)oxetan-3-yl]-1,3-dihydroindol-2-one
CID 116872550

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one (CID 116871605) is 6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C3(CCO)COC3)cc2N1.
What is the InChIKey of 6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MWTRPCOWVWJZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-4-3-13(7-17-8-13)9-1-2-11-10(5-9)14-12(16)6-18-11/h1-2,5,15H,3-4,6-8H2,(H,14,16).
What are the key properties of 6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one?
6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 249.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116871605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).