5-nitro-2-(pyridin-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 263768
• Molecular Formular: C13H7N3O4
• Molecular Mass: 269.21238
• Monoisotopic Mass: 269.04365572
• SMILES: N1(C(=O)c2c(C1=O)ccc([N+](=O)[O-])c2)c1ccncc1
• Canonical SMILES: O=C1N(c2ccncc2)C(=O)c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C13H7N3O4/c17-12-10-2-1-9(16(19)20)7-11(10)13(18)15(12)8-3-5-14-6-4-8/h1-7H
• InChIKey: KKTZNAVSDDCOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(pyridin-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-nitro-2-(pyridin-4-yl)isoindole-1,3-dione
• Synonyms: 5-nitro-2-(pyridin-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD00424119
• PubChem SID: 164319678
• PubChem CID: 5218167

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2922763
• LogD (pH = 7.4): 1.2973047
• Log P: 1.2973694
• Molar Refractivity: 69.1569 cm^3
• Polarizability: 25.15132 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.596

Product Information

• Purity: 95%