2-chloro-3-nitro-6-(propan-2-yl)pyridine

• ChemBase ID: 801873
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: n1c(c(ccc1C(C)C)[N+](=O)[O-])Cl
• Canonical SMILES: CC(c1ccc(c(n1)Cl)[N+](=O)[O-])C
• InChI: InChI=1S/C8H9ClN2O2/c1-5(2)6-3-4-7(11(12)13)8(9)10-6/h3-5H,1-2H3
• InChIKey: BUTNZEQWGBSHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-nitro-6-(propan-2-yl)pyridine
• IUPAC Traditional name: 2-chloro-6-isopropyl-3-nitropyridine
• Synonyms: 2-CHLORO-6-ISOPROPYL-3-NITROPYRIDINE

Database IDs

• CAS Number: 1260663-62-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8946717
• LogD (pH = 7.4): 2.8946717
• Log P: 2.8946717
• Molar Refractivity: 49.8806 cm^3
• Polarizability: 18.78717 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%