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

• ChemBase ID: 279236
• Molecular Formular: C9H6N2O5
• Molecular Mass: 222.15434
• Monoisotopic Mass: 222.0276713
• SMILES: c1(=O)oc(=O)c2c(n1C)ccc([N+](=O)[O-])c2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(=O)oc(=O)n2C
• InChI: InChI=1S/C9H6N2O5/c1-10-7-3-2-5(11(14)15)4-6(7)8(12)16-9(10)13/h2-4H,1H3
• InChIKey: CUIMZCXFMNKTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-nitro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 1-methyl-6-nitro-3,1-benzoxazine-2,4-dione
• Synonyms: 1-methyl-6-nitro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

Database IDs

• MDL Number: MFCD00129950
• PubChem SID: 164335146
• PubChem CID: 78414

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2801584
• LogD (pH = 7.4): 1.2801584
• Log P: 1.2801584
• Molar Refractivity: 52.2669 cm^3
• Polarizability: 19.136644 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.227

Product Information

• Purity: 95%