2-(2H-1,3-benzodioxol-5-yl)-6-nitroimidazo[1,2-a]pyridine

• ChemBase ID: 75715
• Molecular Formular: C14H9N3O4
• Molecular Mass: 283.23896
• Monoisotopic Mass: 283.05930578
• SMILES: n12c(nc(c1)c1ccc3c(c1)OCO3)ccc(c2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2n(c1)cc(n2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H9N3O4/c18-17(19)10-2-4-14-15-11(7-16(14)6-10)9-1-3-12-13(5-9)21-8-20-12/h1-7H,8H2
• InChIKey: FWRRIXYWKKPLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-6-nitroimidazo[1,2-a]pyridine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-6-nitroimidazo[1,2-a]pyridine
• Synonyms: 2-(1,3-Benzodioxol-5-yl)-6-nitroimidazo[1,2-a]pyridine

Database IDs

• MDL Number: MFCD06660416
• PubChem SID: 162040633
• PubChem CID: 16740766

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.258874
• LogD (pH = 7.4): 2.3544672
• Log P: 2.3558428
• Molar Refractivity: 73.7922 cm^3
• Polarizability: 28.57786 Å^3
• Polar Surface Area: 81.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic