2-methyl-3-nitropyridine

• ChemBase ID: 43274
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1ccnc(c1[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cccnc1C
• InChI: InChI=1S/C6H6N2O2/c1-5-6(8(9)10)3-2-4-7-5/h2-4H,1H3
• InChIKey: CCFGTKQIRWHYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-nitropyridine
• IUPAC Traditional name: 2-methyl-3-nitropyridine
• Synonyms: 2-Methyl-3-nitropyridine

Database IDs

• CAS Number: 18699-87-1; 19235-88-2
• MDL Number: MFCD04114137
• PubChem SID: 162048037
• PubChem CID: 329360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.826902
• LogD (pH = 7.4): 0.8269274
• Log P: 0.8269277
• Molar Refractivity: 34.8131 cm^3
• Polarizability: 13.108311 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 33 °C; 32-33°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%