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

• ChemBase ID: 74748
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: N#Cc1cc2c(cc1)NC(=O)C2
• Canonical SMILES: N#Cc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C9H6N2O/c10-5-6-1-2-8-7(3-6)4-9(12)11-8/h1-3H,4H2,(H,11,12)
• InChIKey: NZOSLRYUVHMXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1H-indole-5-carbonitrile
• IUPAC Traditional name: 2-oxo-1,3-dihydroindole-5-carbonitrile
• Synonyms: 5-Cyanooxindole; 2-oxoindoline-5-carbonitrile

Database IDs

• CAS Number: 61394-50-1
• MDL Number: MFCD02179599
• PubChem SID: 162039666
• PubChem CID: 2773346

CALCULATED PROPERTIES

• Acid pKa: 11.616338
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92814606
• LogD (pH = 7.4): 0.92812
• Log P: 0.92814636
• Molar Refractivity: 45.3065 cm^3
• Polarizability: 16.308004 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-239°C; 249 - 251°C
• Hydrophobicity(logP): 0.738

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%