5-nitro-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

• ChemBase ID: 246829
• Molecular Formular: C6H4N4O3
• Molecular Mass: 180.12096
• Monoisotopic Mass: 180.02834001
• SMILES: [nH]1c2nc([N+](=O)[O-])ccc2[nH]c1=O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(n1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C6H4N4O3/c11-6-7-3-1-2-4(10(12)13)8-5(3)9-6/h1-2H,(H2,7,8,9,11)
• InChIKey: TXAMXRHQYUGXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
• IUPAC Traditional name: 5-nitro-1H,3H-imidazo[4,5-b]pyridin-2-one
• Synonyms: 5-nitro-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

Database IDs

• MDL Number: MFCD00184169
• PubChem SID: 164302739
• PubChem CID: 5601332

CALCULATED PROPERTIES

• Acid pKa: 10.630232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0566331
• LogD (pH = 7.4): 1.0563934
• Log P: 1.0566362
• Molar Refractivity: 45.7896 cm^3
• Polarizability: 14.972911 Å^3
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.848

Product Information

• Purity: 95%