2-(6-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

• ChemBase ID: 250331
• Molecular Formular: C10H8N2O6
• Molecular Mass: 252.18032
• Monoisotopic Mass: 252.03823599
• SMILES: N1(c2cc([N+](=O)[O-])ccc2OCC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)COc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O6/c13-9-5-18-8-2-1-6(12(16)17)3-7(8)11(9)4-10(14)15/h1-3H,4-5H2,(H,14,15)
• InChIKey: BKZJXMCGQRZVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
• IUPAC Traditional name: (6-nitro-3-oxo-2H-1,4-benzoxazin-4-yl)acetic acid
• Synonyms: (6-nitro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD07345580
• PubChem SID: 164306241
• PubChem CID: 7130934

CALCULATED PROPERTIES

• Acid pKa: 2.6874878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.700298
• LogD (pH = 7.4): -3.4652312
• Log P: 0.036647506
• Molar Refractivity: 57.3503 cm^3
• Polarizability: 21.499079 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.041

Product Information

• Purity: 95%