2-(3-nitrophenyl)imidazo[1,2-a]pyridine

• ChemBase ID: 259446
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: n1c(cn2c1cccc2)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C13H9N3O2/c17-16(18)11-5-3-4-10(8-11)12-9-15-7-2-1-6-13(15)14-12/h1-9H
• InChIKey: SPUPFENARGKGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)imidazo[1,2-a]pyridine
• IUPAC Traditional name: 2-(3-nitrophenyl)imidazo[1,2-a]pyridine
• Synonyms: 2-(3-nitrophenyl)imidazo[1,2-a]pyridine

Database IDs

• MDL Number: MFCD00444901
• PubChem SID: 164315356
• PubChem CID: 617391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.372712
• LogD (pH = 7.4): 2.7253382
• Log P: 2.7326093
• Molar Refractivity: 68.0253 cm^3
• Polarizability: 26.09098 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.053

Product Information

• Purity: 95%