3-(3-nitrophenyl)imidazo[1,5-a]pyridine

• ChemBase ID: 256126
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: c1(n2c(cn1)cccc2)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1ncc2n1cccc2
• InChI: InChI=1S/C13H9N3O2/c17-16(18)11-6-3-4-10(8-11)13-14-9-12-5-1-2-7-15(12)13/h1-9H
• InChIKey: JOTGZHHDHITSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)imidazo[1,5-a]pyridine
• IUPAC Traditional name: 3-(3-nitrophenyl)imidazo[1,5-a]pyridine
• Synonyms: 3-(3-nitrophenyl)imidazo[1,5-a]pyridine

Database IDs

• MDL Number: MFCD01793215
• PubChem SID: 164312036
• PubChem CID: 722311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.398274
• LogD (pH = 7.4): 2.2083719
• Log P: 2.3761601
• Molar Refractivity: 78.763 cm^3
• Polarizability: 26.075495 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%