2-(benzyloxy)-4-methyl-5-nitropyridine

• ChemBase ID: 291225
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: O=[N+](c1cnc(OCc2ccccc2)cc1C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1C)OCc1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-10-7-13(14-8-12(10)15(16)17)18-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
• InChIKey: XBBRWFKHXFNNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-4-methyl-5-nitropyridine
• IUPAC Traditional name: 2-(benzyloxy)-4-methyl-5-nitropyridine
• Synonyms: 2-(Benzyloxy)-4-methyl-5-nitropyridine

Database IDs

• CAS Number: 22754-93-4
• MDL Number: MFCD18909331
• PubChem SID: 180676756
• PubChem CID: 56592974

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.370238
• LogD (pH = 7.4): 3.3702383
• Log P: 3.3702383
• Molar Refractivity: 66.6521 cm^3
• Polarizability: 25.178705 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%