6-tert-butyl-2-chloro-3-nitropyridine

• ChemBase ID: 801867
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: n1c(c(ccc1C(C)(C)C)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1Cl)C(C)(C)C
• InChI: InChI=1S/C9H11ClN2O2/c1-9(2,3)7-5-4-6(12(13)14)8(10)11-7/h4-5H,1-3H3
• InChIKey: AOCZCEJCEIAEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-chloro-3-nitropyridine
• IUPAC Traditional name: 6-tert-butyl-2-chloro-3-nitropyridine
• Synonyms: 6-TERT-BUTYL-2-CHLORO-3-NITROPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.450686
• LogD (pH = 7.4): 3.450686
• Log P: 3.450686
• Molar Refractivity: 54.3816 cm^3
• Polarizability: 20.610842 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%