1-(2-oxopropyl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 274084
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(=O)n(c2c(c(=O)o1)cccc2)CC(=O)C
• Canonical SMILES: CC(=O)Cn1c(=O)oc(=O)c2c1cccc2
• InChI: InChI=1S/C11H9NO4/c1-7(13)6-12-9-5-3-2-4-8(9)10(14)16-11(12)15/h2-5H,6H2,1H3
• InChIKey: XZRQDJDHQUVSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxopropyl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 1-(2-oxopropyl)-3,1-benzoxazine-2,4-dione
• Synonyms: 1-(2-oxopropyl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

Database IDs

• MDL Number: MFCD18838730
• PubChem SID: 164329994
• PubChem CID: 12226003

CALCULATED PROPERTIES

• Acid pKa: 18.775776
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.147783
• LogD (pH = 7.4): 1.147783
• Log P: 1.147783
• Molar Refractivity: 54.5779 cm^3
• Polarizability: 20.887348 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -0.947

Product Information

• Purity: 95%