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

• ChemBase ID: 54794
• Molecular Formular: C8H4N2O5
• Molecular Mass: 208.12776
• Monoisotopic Mass: 208.01202124
• SMILES: c1(=O)c2c([nH]c(=O)o1)cccc2[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c(=O)oc(=O)[nH]2
• InChI: InChI=1S/C8H4N2O5/c11-7-6-4(9-8(12)15-7)2-1-3-5(6)10(13)14/h1-3H,(H,9,12)
• InChIKey: BGBLNERNAKQTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 5-nitro-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 5-Nitro-2H-3,1-benzoxazine-2,4(1H)-dione

Database IDs

• CAS Number: 20829-97-4
• MDL Number: MFCD00016919
• PubChem SID: 162059557
• PubChem CID: 134795

CALCULATED PROPERTIES

• Acid pKa: 9.246311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4160184
• LogD (pH = 7.4): 1.4102572
• Log P: 1.4160924
• Molar Refractivity: 49.151 cm^3
• Polarizability: 17.337261 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false