2-(2-methoxy-4-methylphenoxy)-5-nitropyridine

• ChemBase ID: 256933
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: [N+](=O)(c1cnc(Oc2c(cc(cc2)C)OC)cc1)[O-]
• Canonical SMILES: COc1cc(C)ccc1Oc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O4/c1-9-3-5-11(12(7-9)18-2)19-13-6-4-10(8-14-13)15(16)17/h3-8H,1-2H3
• InChIKey: GTICUUNFGHYGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-4-methylphenoxy)-5-nitropyridine
• IUPAC Traditional name: 2-(2-methoxy-4-methylphenoxy)-5-nitropyridine
• Synonyms: 2-(2-methoxy-4-methylphenoxy)-5-nitropyridine

Database IDs

• MDL Number: MFCD11802165
• PubChem SID: 164312843
• PubChem CID: 40135311

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1460524
• LogD (pH = 7.4): 3.1460524
• Log P: 3.1460524
• Molar Refractivity: 69.2845 cm^3
• Polarizability: 25.943527 Å^3
• Polar Surface Area: 77.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%