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

• ChemBase ID: 287621
• Molecular Formular: C8H4BrNO3
• Molecular Mass: 242.02626
• Monoisotopic Mass: 240.93745499
• SMILES: O=c1oc(=O)[nH]c2c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(=O)oc2=O
• InChI: InChI=1S/C8H4BrNO3/c9-4-1-2-5-6(3-4)10-8(12)13-7(5)11/h1-3H,(H,10,12)
• InChIKey: PDGHWWQDMPEMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 7-bromo-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 4-Bromoisatoic anhydride

Database IDs

• CAS Number: 76561-16-5
• MDL Number: MFCD11113115
• PubChem SID: 180673152
• PubChem CID: 11521577

CALCULATED PROPERTIES

• Acid pKa: 9.321206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2447984
• LogD (pH = 7.4): 2.2399442
• Log P: 2.244861
• Molar Refractivity: 49.4491 cm^3
• Polarizability: 18.29289 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%