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

• ChemBase ID: 250255
• Molecular Formular: C8H7N3O4
• Molecular Mass: 209.15888
• Monoisotopic Mass: 209.04365572
• SMILES: c1([N+](=O)[O-])cc2c(NC(=O)CO2)cc1N
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)[N+](=O)[O-])N
• InChI: InChI=1S/C8H7N3O4/c9-4-1-5-7(2-6(4)11(13)14)15-3-8(12)10-5/h1-2H,3,9H2,(H,10,12)
• InChIKey: UKMPWBSPQZCXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-amino-7-nitro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-amino-7-nitro-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD07366371
• PubChem SID: 164306165
• PubChem CID: 7064004

CALCULATED PROPERTIES

• Acid pKa: 11.220452
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5156698
• LogD (pH = 7.4): 0.51560974
• Log P: 0.51567215
• Molar Refractivity: 52.8502 cm^3
• Polarizability: 18.344908 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 323 - 325°C
• Hydrophobicity(logP): 0.64

Product Information

• Purity: 95%