5-methyl-2-nitropyridine

• ChemBase ID: 67948
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(ccc(cn1)C)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(nc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O2/c1-5-2-3-6(7-4-5)8(9)10/h2-4H,1H3
• InChIKey: FISOVIVSROCTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-nitropyridine
• IUPAC Traditional name: 5-methyl-2-nitropyridine
• Synonyms: 5-Methyl-2-nitropyridine

Database IDs

• CAS Number: 1074-38-0
• MDL Number: MFCD00234182
• PubChem SID: 162033681
• PubChem CID: 255070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8034365
• LogD (pH = 7.4): 1.8034365
• Log P: 1.8034365
• Molar Refractivity: 35.5763 cm^3
• Polarizability: 13.115274 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%