2-[(5-chloropyridin-3-yl)oxy]-3-nitropyridine

• ChemBase ID: 79122
• Molecular Formular: C10H6ClN3O3
• Molecular Mass: 251.62594
• Monoisotopic Mass: 251.00976875
• SMILES: [N+](=O)(c1cccnc1Oc1cc(cnc1)Cl)[O-]
• Canonical SMILES: Clc1cncc(c1)Oc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H6ClN3O3/c11-7-4-8(6-12-5-7)17-10-9(14(15)16)2-1-3-13-10/h1-6H
• InChIKey: LXOSOXNFZKOICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloropyridin-3-yl)oxy]-3-nitropyridine
• IUPAC Traditional name: 2-[(5-chloropyridin-3-yl)oxy]-3-nitropyridine
• Synonyms: 2-[(5-chloro-3-pyridyl)oxy]-3-nitropyridine

Database IDs

• CAS Number: 175135-51-0
• MDL Number: MFCD00067786
• PubChem SID: 162043885
• PubChem CID: 2774716

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1761162
• LogD (pH = 7.4): 2.1766675
• Log P: 2.1766746
• Molar Refractivity: 60.428 cm^3
• Polarizability: 22.74583 Å^3
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true