2H-isoindole

• ChemBase ID: 127898
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: c1cccc2c1c[nH]c2
• Canonical SMILES: c1ccc2c(c1)c[nH]c2
• InChI: InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H
• InChIKey: VHMICKWLTGFITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-isoindole
• IUPAC Traditional name: 2H-isoindole
• Synonyms: Isoindole

Database IDs

• CAS Number: 270-68-8
• PubChem SID: 162222215
• PubChem CID: 3013853
• CHEBI ID: 33179
• Chemspider ID: 2282425
• Wikipedia Title: Isoindole

CALCULATED PROPERTIES

• Acid pKa: 16.82623
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.0426066
• LogD (pH = 7.4): 2.0426066
• Log P: 2.0426066
• Molar Refractivity: 37.267 cm^3
• Polarizability: 15.676811 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true