3-(difluoromethoxy)-2-nitropyridine

• ChemBase ID: 180299
• Molecular Formular: C6H4F2N2O3
• Molecular Mass: 190.1043664
• Monoisotopic Mass: 190.01899844
• SMILES: c1([N+](=O)[O-])c(OC(F)F)cccn1
• Canonical SMILES: FC(Oc1cccnc1[N+](=O)[O-])F
• InChI: InChI=1S/C6H4F2N2O3/c7-6(8)13-4-2-1-3-9-5(4)10(11)12/h1-3,6H
• InChIKey: QIAOBDSINGSZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)-2-nitropyridine
• IUPAC Traditional name: 3-(difluoromethoxy)-2-nitropyridine
• Synonyms: 2-Nitro-3-difluoromethoxy pyridine

Database IDs

• CAS Number: 204593-51-1
• PubChem SID: 164236209
• PubChem CID: 19034678

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.059102
• LogD (pH = 7.4): 2.059102
• Log P: 2.059102
• Molar Refractivity: 38.0114 cm^3
• Polarizability: 13.741997 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true