6-fluoro-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 236053
• Molecular Formular: C8H5FN2O4
• Molecular Mass: 212.1347032
• Monoisotopic Mass: 212.02333487
• SMILES: c1([N+](=O)[O-])cc2c(NC(=O)CO2)cc1F
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)[N+](=O)[O-])F
• InChI: InChI=1S/C8H5FN2O4/c9-4-1-5-7(2-6(4)11(13)14)15-3-8(12)10-5/h1-2H,3H2,(H,10,12)
• InChIKey: STDKYNXGCODEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-fluoro-7-nitro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-fluoro-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD22369805
• PubChem SID: 164291963
• PubChem CID: 71755633

CALCULATED PROPERTIES

• Acid pKa: 11.07558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.837299
• LogD (pH = 7.4): 0.837213
• Log P: 0.83730006
• Molar Refractivity: 48.3662 cm^3
• Polarizability: 17.01716 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%