2,2-dimethyl-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 301824
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: CC1(C(=O)Nc2ccc(cc2O1)[N+](=O)[O-])C
• Canonical SMILES: O=C1Nc2ccc(cc2OC1(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O4/c1-10(2)9(13)11-7-4-3-6(12(14)15)5-8(7)16-10/h3-5H,1-2H3,(H,11,13)
• InChIKey: KGWYDVZSGRHPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 2,2-dimethyl-7-nitro-4H-1,4-benzoxazin-3-one
• Synonyms: 2,2-Dimethyl-7-nitro-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 85160-83-4
• MDL Number: MFCD11048438

CALCULATED PROPERTIES

• Acid pKa: 11.12176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6961273
• LogD (pH = 7.4): 1.6960499
• Log P: 1.6961282
• Molar Refractivity: 57.357 cm^3
• Polarizability: 20.803179 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 97%