2,4-dimethyl-5-nitropyridine

• ChemBase ID: 92421
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1cc(c(cc1C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1C)C
• InChI: InChI=1S/C7H8N2O2/c1-5-3-6(2)8-4-7(5)9(10)11/h3-4H,1-2H3
• InChIKey: GMAJNANLBOHCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-nitropyridine
• IUPAC Traditional name: 2,4-dimethyl-5-nitropyridine
• Synonyms: 3-Nitro-4,6-lutidine; 4,6-Dimethyl-3-nitropyridine 97%

Database IDs

• MDL Number: MFCD05982051
• PubChem SID: 162079119
• PubChem CID: 13717480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3391433
• LogD (pH = 7.4): 1.3403339
• Log P: 1.3403491
• Molar Refractivity: 40.8585 cm^3
• Polarizability: 14.860195 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-21°C
• Boiling Point: 116-118/0.9°C

Safety Information

• Storage Warning: Irritant/Store under Argon