2-oxo-2,3-dihydro-1H-indole-6-carbonitrile

• ChemBase ID: 74749
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: N#Cc1cc2c(cc1)CC(=O)N2
• Canonical SMILES: N#Cc1ccc2c(c1)NC(=O)C2
• InChI: InChI=1S/C9H6N2O/c10-5-6-1-2-7-4-9(12)11-8(7)3-6/h1-3H,4H2,(H,11,12)
• InChIKey: NDVUETYYXRFYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1H-indole-6-carbonitrile
• IUPAC Traditional name: 2-oxo-1,3-dihydroindole-6-carbonitrile
• Synonyms: 2,3-Dihydro-2-oxo-1H-indole-6-carbonitrile; 6-Cyano-2-oxindole; 2-Oxindole-6-carbonitrile; 2-Oxoindoline-6-carbonitrile; 6-CYANOOXINDOLE

Database IDs

• CAS Number: 199327-63-4
• MDL Number: MFCD02179606
• PubChem SID: 162039667
• PubChem CID: 2773348

CALCULATED PROPERTIES

• Acid pKa: 11.812582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9281462
• LogD (pH = 7.4): 0.9281296
• Log P: 0.92814636
• Molar Refractivity: 45.3065 cm^3
• Polarizability: 16.30835 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-256°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%