5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 71072
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: [N+](=O)(c1c2NC(=O)COc2ccc1)[O-]
• Canonical SMILES: O=C1COc2c(N1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O4/c11-7-4-14-6-3-1-2-5(10(12)13)8(6)9-7/h1-3H,4H2,(H,9,11)
• InChIKey: MJMKRYIJNBIITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 5-nitro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 5-Nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one; 5-Nitro-2H-benzo[b][1,4]oxazin-3(4H)-one; 5-Nitro-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 132522-81-7
• MDL Number: MFCD11100144
• PubChem SID: 162036778
• PubChem CID: 10774165

CALCULATED PROPERTIES

• Acid pKa: 9.876181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6945808
• LogD (pH = 7.4): 0.69322205
• Log P: 0.69459814
• Molar Refractivity: 47.1456 cm^3
• Polarizability: 17.17217 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

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

Product Information

• Purity: >97%; 95+%