5-nitro-2,3-dihydro-1H-isoindole

• ChemBase ID: 806387
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: C1NCc2c1ccc(c2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)CNC2
• InChI: InChI=1S/C8H8N2O2/c11-10(12)8-2-1-6-4-9-5-7(6)3-8/h1-3,9H,4-5H2
• InChIKey: UYSFPRNOPWMPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 5-nitro-2,3-dihydro-1H-isoindole
• Synonyms: 5-NITROISOINDOLINE

Database IDs

• CAS Number: 46053-72-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7208443
• LogD (pH = 7.4): -0.13767405
• Log P: 1.2228061
• Molar Refractivity: 44.1811 cm^3
• Polarizability: 16.67033 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%