2-(4-chloro-2-methylphenoxy)-3-nitropyridine

• ChemBase ID: 79391
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: [N+](=O)(c1cccnc1Oc1ccc(cc1C)Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)C)Oc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H9ClN2O3/c1-8-7-9(13)4-5-11(8)18-12-10(15(16)17)3-2-6-14-12/h2-7H,1H3
• InChIKey: PVKUXWMLOZIQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-methylphenoxy)-3-nitropyridine
• IUPAC Traditional name: 2-(4-chloro-2-methylphenoxy)-3-nitropyridine
• Synonyms: 2-(4-chloro-2-methylphenoxy)-3-nitropyridine

Database IDs

• MDL Number: MFCD00096760
• PubChem SID: 162044154
• PubChem CID: 2775041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9077682
• LogD (pH = 7.4): 3.9077682
• Log P: 3.9077682
• Molar Refractivity: 67.6261 cm^3
• Polarizability: 25.315783 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true