8-benzoyl-6-nitroimidazo[1,2-a]pyridine

• ChemBase ID: 253435
• Molecular Formular: C14H9N3O3
• Molecular Mass: 267.23956
• Monoisotopic Mass: 267.06439116
• SMILES: c1(c2n(cc(c1)[N+](=O)[O-])ccn2)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1cc(cn2c1ncc2)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C14H9N3O3/c18-13(10-4-2-1-3-5-10)12-8-11(17(19)20)9-16-7-6-15-14(12)16/h1-9H
• InChIKey: CWUDSDLHFXWVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzoyl-6-nitroimidazo[1,2-a]pyridine
• IUPAC Traditional name: 8-benzoyl-6-nitroimidazo[1,2-a]pyridine
• Synonyms: (6-nitroimidazo[1,2-a]pyridin-8-yl)(phenyl)methanone

Database IDs

• MDL Number: MFCD09040505
• PubChem SID: 164309345
• PubChem CID: 16227818

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.081163
• LogD (pH = 7.4): 2.157797
• Log P: 2.1588867
• Molar Refractivity: 73.8366 cm^3
• Polarizability: 26.826828 Å^3
• Polar Surface Area: 80.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%