1-(6-chloro-5-nitropyridin-3-yl)ethan-1-one

• ChemBase ID: 802231
• Molecular Formular: C7H5ClN2O3
• Molecular Mass: 200.5792
• Monoisotopic Mass: 199.99886971
• SMILES: C(=O)(C)c1cnc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1Cl)C(=O)C
• InChI: InChI=1S/C7H5ClN2O3/c1-4(11)5-2-6(10(12)13)7(8)9-3-5/h2-3H,1H3
• InChIKey: UZUVOPNXKQOJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-5-nitropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-chloro-5-nitropyridin-3-yl)ethanone
• Synonyms: 1-(6-CHLORO-5-NITROPYRIDIN-3-YL)ETHANONE

Database IDs

• CAS Number: 127356-40-5

CALCULATED PROPERTIES

• Acid pKa: 15.122077
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0774269
• LogD (pH = 7.4): 1.0774269
• Log P: 1.0774269
• Molar Refractivity: 46.4905 cm^3
• Polarizability: 17.188175 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%