2-[(2-methyl-5-nitrophenyl)amino]oxane-3,4,5-triol

• ChemBase ID: 185113
• Molecular Formular: C12H16N2O6
• Molecular Mass: 284.26524
• Monoisotopic Mass: 284.10083624
• SMILES: [N+](=O)(c1cc(NC2C(C(C(CO2)O)O)O)c(cc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(NC2OCC(C(C2O)O)O)c(cc1)C
• InChI: InChI=1S/C12H16N2O6/c1-6-2-3-7(14(18)19)4-8(6)13-12-11(17)10(16)9(15)5-20-12/h2-4,9-13,15-17H,5H2,1H3
• InChIKey: FFXFFAHBRXFFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methyl-5-nitrophenyl)amino]oxane-3,4,5-triol
• IUPAC Traditional name: 2-[(2-methyl-5-nitrophenyl)amino]oxane-3,4,5-triol

Database IDs

• PubChem SID: 164241023
• PubChem CID: 2848701

CALCULATED PROPERTIES

• Acid pKa: 11.522253
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.11580192
• LogD (pH = 7.4): 0.11577101
• Log P: 0.11580232
• Molar Refractivity: 70.3173 cm^3
• Polarizability: 26.307667 Å^3
• Polar Surface Area: 127.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds