3-nitroso-2-phenylimidazo[1,2-a]pyridine

• ChemBase ID: 82061
• Molecular Formular: C13H9N3O
• Molecular Mass: 223.23006
• Monoisotopic Mass: 223.07456192
• SMILES: n12c(c(c3ccccc3)nc1cccc2)N=O
• Canonical SMILES: O=Nc1c(nc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C13H9N3O/c17-15-13-12(10-6-2-1-3-7-10)14-11-8-4-5-9-16(11)13/h1-9H
• InChIKey: HYFJUZQWWMWFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitroso-2-phenylimidazo[1,2-a]pyridine
• IUPAC Traditional name: 3-nitroso-2-phenylimidazo[1,2-a]pyridine
• Synonyms: 3-nitroso-2-phenylimidazo[1,2-a]pyridine

Database IDs

• MDL Number: MFCD00441388
• PubChem SID: 162069180
• PubChem CID: 339977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9587715
• LogD (pH = 7.4): 2.9596133
• Log P: 2.9596243
• Molar Refractivity: 65.5273 cm^3
• Polarizability: 25.271557 Å^3
• Polar Surface Area: 46.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true