2-methyl-6-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

• ChemBase ID: 43194
• Molecular Formular: C10H8N2O6
• Molecular Mass: 252.18032
• Monoisotopic Mass: 252.03823599
• SMILES: c1c(cc2c(c1)OC(C(=O)N2)(C(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: O=C1Nc2cc(ccc2OC1(C)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O6/c1-10(9(14)15)8(13)11-6-4-5(12(16)17)2-3-7(6)18-10/h2-4H,1H3,(H,11,13)(H,14,15)
• InChIKey: XZMYDNQTCBXZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
• IUPAC Traditional name: 2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
• Synonyms: 3,4-Dihydro-2-methyl-6-nitro-3-oxo-2H-1,4-benzoxazine-2-carboxylic acid; 2-Methyl-6-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

Database IDs

• CAS Number: 154365-44-3
• MDL Number: MFCD08443983
• PubChem SID: 162047957
• PubChem CID: 21765028

CALCULATED PROPERTIES

• Acid pKa: 2.280328
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9250637
• LogD (pH = 7.4): -2.3968382
• Log P: 1.121682
• Molar Refractivity: 58.8432 cm^3
• Polarizability: 21.499348 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 °C; 176°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%