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

• ChemBase ID: 181328
• Molecular Formular: C11H14N2O6
• Molecular Mass: 270.23866
• Monoisotopic Mass: 270.08518618
• SMILES: [N+](=O)(c1cc(NC2C(C(C(CO2)O)O)O)ccc1)[O-]
• Canonical SMILES: OC1COC(C(C1O)O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O6/c14-8-5-19-11(10(16)9(8)15)12-6-2-1-3-7(4-6)13(17)18/h1-4,8-12,14-16H,5H2
• InChIKey: LZYBXOWFOCKWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237238
• PubChem CID: 2849153

CALCULATED PROPERTIES

• Acid pKa: 11.30643
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.39761972
• LogD (pH = 7.4): -0.39767042
• Log P: -0.39761907
• Molar Refractivity: 65.2761 cm^3
• Polarizability: 24.56324 Å^3
• Polar Surface Area: 127.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers 8:5
• Classification: Rare Derivatives of Natural Compounds