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

• ChemBase ID: 797058
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: C1NCc2c1ccc(c2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)CNC2
• InChI: InChI=1S/C9H8N2/c10-4-7-1-2-8-5-11-6-9(8)3-7/h1-3,11H,5-6H2
• InChIKey: NHIKDNWKXUBYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-isoindole-5-carbonitrile
• IUPAC Traditional name: 2,3-dihydro-1H-isoindole-5-carbonitrile
• Synonyms: Isoindoline-5-carbonitrile

Database IDs

• CAS Number: 263888-58-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9551121
• LogD (pH = 7.4): -0.5889116
• Log P: 1.1389182
• Molar Refractivity: 43.5822 cm^3
• Polarizability: 16.64117 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%