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

• ChemBase ID: 289015
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: N#Cc1cc2c(CNC2=O)cc1
• Canonical SMILES: N#Cc1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C9H6N2O/c10-4-6-1-2-7-5-11-9(12)8(7)3-6/h1-3H,5H2,(H,11,12)
• InChIKey: OBXKDLJQBYJDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261726-80-0
• MDL Number: MFCD12924851
• PubChem SID: 180674546
• PubChem CID: 19788109

CALCULATED PROPERTIES

• Acid pKa: 10.997264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6548844
• LogD (pH = 7.4): 0.65478843
• Log P: 0.65488565
• Molar Refractivity: 44.3093 cm^3
• Polarizability: 16.105433 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%