2,4-dimethyl-3-nitropyridine

• ChemBase ID: 92420
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1c(c(c(cc1)C)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c(C)ccnc1C
• InChI: InChI=1S/C7H8N2O2/c1-5-3-4-8-6(2)7(5)9(10)11/h3-4H,1-2H3
• InChIKey: MOQKFCFVTVIJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1074-76-6
• MDL Number: MFCD08235269
• PubChem SID: 162079118
• PubChem CID: 13717481

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3398232
• LogD (pH = 7.4): 1.3403425
• Log P: 1.3403491
• Molar Refractivity: 39.8543 cm^3
• Polarizability: 14.861578 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.406

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%