3-(5-nitropyridin-2-yl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 796686
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: C1CN(CCC21CCNCC2)c1ncc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C14H20N4O2/c19-18(20)12-1-2-13(16-11-12)17-9-5-14(6-10-17)3-7-15-8-4-14/h1-2,11,15H,3-10H2
• InChIKey: SYUYQTZIKSWREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-nitropyridin-2-yl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(5-nitropyridin-2-yl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-(5-Nitropyridin-2-yl)-3,9-diazaspiro[5.5]undecane

Database IDs

• CAS Number: 1211535-03-3

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5354232
• LogD (pH = 7.4): -1.0621989
• Log P: 1.6955471
• Molar Refractivity: 77.3596 cm^3
• Polarizability: 29.088068 Å^3
• Polar Surface Area: 71.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%