5-(2,6-dimethylmorpholin-4-yl)-2-nitrophenol

• ChemBase ID: 78949
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: [N+](=O)(c1c(cc(cc1)N1CC(C)OC(C1)C)O)[O-]
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C12H16N2O4/c1-8-6-13(7-9(2)18-8)10-3-4-11(14(16)17)12(15)5-10/h3-5,8-9,15H,6-7H2,1-2H3
• InChIKey: VGOLNVZXOIJBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethylmorpholin-4-yl)-2-nitrophenol
• IUPAC Traditional name: 5-(2,6-dimethylmorpholin-4-yl)-2-nitrophenol
• Synonyms: 5-(2,6-dimethylmorpholino)-2-nitrophenol

Database IDs

• CAS Number: 175135-20-3
• MDL Number: MFCD00053058
• PubChem SID: 162043712
• PubChem CID: 2774481

CALCULATED PROPERTIES

• Acid pKa: 6.5867467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2984953
• LogD (pH = 7.4): 1.4818594
• Log P: 2.3323581
• Molar Refractivity: 67.7043 cm^3
• Polarizability: 25.008215 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true