2-methyl-4-nitropyridine

• ChemBase ID: 92726
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: n1c(cc(cc1)[N+](=O)[O-])C
• Canonical SMILES: Cc1nccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O2/c1-5-4-6(8(9)10)2-3-7-5/h2-4H,1H3
• InChIKey: HWPIDHRDNNZJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitropyridine
• IUPAC Traditional name: 2-methyl-4-nitropyridine
• Synonyms: 2-Methyl-4-nitro-pyridine; NSC 170691; 4-Nitro-2-picoline; 2-Methyl-4-nitropyridine

Database IDs

• CAS Number: 13508-96-8
• MDL Number: MFCD03095077
• PubChem SID: 162079424
• PubChem CID: 98849

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8268461
• LogD (pH = 7.4): 0.8269267
• Log P: 0.8269277
• Molar Refractivity: 34.8131 cm^3
• Polarizability: 13.107228 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid
• Melting Point: 42-44°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 98%