1-(5-nitropyridin-2-yl)ethan-1-one

• ChemBase ID: 802239
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: C(=O)(C)c1ncc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O3/c1-5(10)7-3-2-6(4-8-7)9(11)12/h2-4H,1H3
• InChIKey: QTGKFJUCQAYIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitropyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-nitropyridin-2-yl)ethanone
• Synonyms: 1-(5-NITROPYRIDIN-2-YL)ETHANONE

Database IDs

• CAS Number: 31557-75-2

CALCULATED PROPERTIES

• Acid pKa: 14.502835
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63905543
• LogD (pH = 7.4): 0.6390554
• Log P: 0.63905543
• Molar Refractivity: 40.2524 cm^3
• Polarizability: 15.133958 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%