5-fluoro-6-nitro-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 241988
• Molecular Formular: C7H3FN2O4
• Molecular Mass: 198.1081232
• Monoisotopic Mass: 198.00768481
• SMILES: c1([N+](=O)[O-])cc2c([nH]c(=O)o2)cc1F
• Canonical SMILES: [O-][N+](=O)c1cc2oc(=O)[nH]c2cc1F
• InChI: InChI=1S/C7H3FN2O4/c8-3-1-4-6(14-7(11)9-4)2-5(3)10(12)13/h1-2H,(H,9,11)
• InChIKey: OYLSATYIXHNQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-6-nitro-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-fluoro-6-nitro-3H-1,3-benzoxazol-2-one
• Synonyms: 5-fluoro-6-nitro-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD22565961
• PubChem SID: 164297898
• PubChem CID: 11217835

CALCULATED PROPERTIES

• Acid pKa: 9.155614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4142215
• LogD (pH = 7.4): 1.4071348
• Log P: 1.4143127
• Molar Refractivity: 43.8053 cm^3
• Polarizability: 15.223792 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.744

Product Information

• Purity: 95%