2-methyl-5-nitropyridine

• ChemBase ID: 67984
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(ccc(cn1)[N+](=O)[O-])C
• Canonical SMILES: Cc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O2/c1-5-2-3-6(4-7-5)8(9)10/h2-4H,1H3
• InChIKey: USZINSZJSVMICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitropyridine
• IUPAC Traditional name: 2-methyl-5-nitropyridine
• Synonyms: 2-Methyl-5-nitropyridine; 5-Nitro-2-picoline; 2-Methyl-5-nitropyridine 95%

Database IDs

• CAS Number: 21203-68-9
• MDL Number: MFCD04114179
• PubChem SID: 162033716
• PubChem CID: 2794552

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82691824
• LogD (pH = 7.4): 0.8269276
• Log P: 0.8269277
• Molar Refractivity: 34.8131 cm^3
• Polarizability: 13.10693 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C
• Hydrophobicity(logP): 1.067

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 93%; 95%; 95+%; 97%; 98%