5-nitro-2-(propan-2-yl)pyridine

• ChemBase ID: 287721
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: O=[N+](c1cnc(C(C)C)cc1)[O-]
• Canonical SMILES: CC(c1ccc(cn1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H10N2O2/c1-6(2)8-4-3-7(5-9-8)10(11)12/h3-6H,1-2H3
• InChIKey: NHGFJXPCQGXISU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(propan-2-yl)pyridine
• IUPAC Traditional name: 2-isopropyl-5-nitropyridine
• Synonyms: 2-Isopropyl-5-nitropyridine

Database IDs

• CAS Number: 131941-21-4
• MDL Number: MFCD11113382
• PubChem SID: 180673252
• PubChem CID: 45096321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0704455
• LogD (pH = 7.4): 2.0704498
• Log P: 2.0704498
• Molar Refractivity: 44.0145 cm^3
• Polarizability: 16.76189 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%