6-nitro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 7794
• Molecular Formular: C8H4N2O5
• Molecular Mass: 208.12776
• Monoisotopic Mass: 208.01202124
• SMILES: [nH]1c2c(c(=O)oc1=O)cc(cc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(=O)oc(=O)[nH]2
• InChI: InChI=1S/C8H4N2O5/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(12)15-7/h1-3H,(H,9,12)
• InChIKey: WWUBAHSWMPFIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 6-nitro-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 6-Nitro-1H-benzo[d][1,3]oxazine-2,4-dione; 5-Nitroisatoic anhydride, tech.

Database IDs

• CAS Number: 20829-97-4; 4693-02-1
• MDL Number: MFCD00023891
• PubChem SID: 160971101
• PubChem CID: 20821

CALCULATED PROPERTIES

• Acid pKa: 9.098772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4159884
• LogD (pH = 7.4): 1.4079211
• Log P: 1.4160924
• Molar Refractivity: 48.1468 cm^3
• Polarizability: 17.333317 Å^3
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265-266°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%