3-methyl-2-(2-methylpiperidin-1-yl)-5-nitropyridine

• ChemBase ID: 248262
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1(N2C(C)CCCC2)ncc([N+](=O)[O-])cc1C
• Canonical SMILES: CC1CCCCN1c1ncc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C12H17N3O2/c1-9-7-11(15(16)17)8-13-12(9)14-6-4-3-5-10(14)2/h7-8,10H,3-6H2,1-2H3
• InChIKey: YNIYBHHGHIYXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(2-methylpiperidin-1-yl)-5-nitropyridine
• IUPAC Traditional name: 3-methyl-2-(2-methylpiperidin-1-yl)-5-nitropyridine
• Synonyms: 3-methyl-2-(2-methylpiperidin-1-yl)-5-nitropyridine

Database IDs

• PubChem SID: 164304172
• PubChem CID: 71758428

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1778615
• LogD (pH = 7.4): 3.1784143
• Log P: 3.1784215
• Molar Refractivity: 67.5699 cm^3
• Polarizability: 24.533508 Å^3
• Polar Surface Area: 61.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 2.975

Product Information

• Purity: 95%