N-tert-butyl-2-(5-nitropyridin-2-yl)acetamide

• ChemBase ID: 291042
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: O=C(NC(C)(C)C)Cc1ncc([N+](=O)[O-])cc1
• Canonical SMILES: O=C(NC(C)(C)C)Cc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C11H15N3O3/c1-11(2,3)13-10(15)6-8-4-5-9(7-12-8)14(16)17/h4-5,7H,6H2,1-3H3,(H,13,15)
• InChIKey: CNEIYPZSICGVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-(5-nitropyridin-2-yl)acetamide
• IUPAC Traditional name: N-tert-butyl-2-(5-nitropyridin-2-yl)acetamide
• Synonyms: N-(tert-Butyl)-2-(5-nitropyridin-2-yl)acetamide

Database IDs

• CAS Number: 1255574-51-6
• PubChem SID: 180676573
• PubChem CID: 53217425

CALCULATED PROPERTIES

• Acid pKa: 14.508556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.189849
• LogD (pH = 7.4): 1.1898493
• Log P: 1.1898493
• Molar Refractivity: 61.6817 cm^3
• Polarizability: 23.601587 Å^3
• Polar Surface Area: 85.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%