2-methyl-7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

• ChemBase ID: 43195
• Molecular Formular: C10H8N2O6
• Molecular Mass: 252.18032
• Monoisotopic Mass: 252.03823599
• SMILES: c1(ccc2c(c1)OC(C(=O)N2)(C(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1(C)Oc2cc(ccc2NC1=O)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O6/c1-10(9(14)15)8(13)11-6-3-2-5(12(16)17)4-7(6)18-10/h2-4H,1H3,(H,11,13)(H,14,15)
• InChIKey: VSIBSIMWHCCJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
• IUPAC Traditional name: 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
• Synonyms: 3,4-Dihydro-2-methyl-7-nitro-3-oxo-2H-1,4-benzoxazine-2-carboxylic acid; 2-Methyl-7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

Database IDs

• CAS Number: 154365-43-2
• MDL Number: MFCD08443984
• PubChem SID: 162047958
• PubChem CID: 11791656

CALCULATED PROPERTIES

• Acid pKa: 2.2837012
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9227991
• LogD (pH = 7.4): -2.3967607
• Log P: 1.121682
• Molar Refractivity: 58.8432 cm^3
• Polarizability: 21.499691 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 °C; 173°C

Safety Information

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

Product Information

• Purity: >95%