3,4-dihydro-2H-1,4-benzoxazine-2,3-dione

• ChemBase ID: 60426
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: c1(=O)c(=O)oc2c([nH]1)cccc2
• Canonical SMILES: O=c1oc2ccccc2[nH]c1=O
• InChI: InChI=1S/C8H5NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,10)
• InChIKey: MNDKNFRJYMSGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00584446
• PubChem SID: 162026167
• PubChem CID: 77148

CALCULATED PROPERTIES

• Acid pKa: 9.813023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4678036
• LogD (pH = 7.4): 1.4662327
• Log P: 1.4678236
• Molar Refractivity: 41.2046 cm^3
• Polarizability: 15.284534 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false