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

• ChemBase ID: 75719
• Molecular Formular: C14H8BrN3O4
• Molecular Mass: 362.13502
• Monoisotopic Mass: 360.96981775
• SMILES: n12c(c(c3ccc4c(c3)OCO4)nc1ccc(c2)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1ccc2n(c1)c(Br)c(n2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H8BrN3O4/c15-14-13(8-1-3-10-11(5-8)22-7-21-10)16-12-4-2-9(18(19)20)6-17(12)14/h1-6H,7H2
• InChIKey: RHDNCZFTZISIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660419
• PubChem SID: 162040637
• PubChem CID: 16740769

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.815978
• LogD (pH = 7.4): 2.8248367
• Log P: 2.824951
• Molar Refractivity: 81.197 cm^3
• Polarizability: 31.496098 Å^3
• Polar Surface Area: 81.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic