2-(4-tert-butylphenoxy)-3-nitropyridine

• ChemBase ID: 73506
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: n1c(c(ccc1)[N+](=O)[O-])Oc1ccc(cc1)C(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1cccnc1Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H16N2O3/c1-15(2,3)11-6-8-12(9-7-11)20-14-13(17(18)19)5-4-10-16-14/h4-10H,1-3H3
• InChIKey: MJZIDMSWDQRTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)-3-nitropyridine
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)-3-nitropyridine
• Synonyms: 2-(4-tert-Butylphenoxy)-3-nitropyridine

Database IDs

• MDL Number: MFCD00829022
• PubChem SID: 162038425
• PubChem CID: 2735688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3353586
• LogD (pH = 7.4): 4.3353586
• Log P: 4.3353586
• Molar Refractivity: 76.446 cm^3
• Polarizability: 28.912687 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-85°C

Safety Information

• Storage Warning: Irritant