2-oxo-2,3-dihydro-1H-indole-7-carbonitrile

• ChemBase ID: 74750
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: N#Cc1cccc2c1NC(=O)C2
• Canonical SMILES: N#Cc1cccc2c1NC(=O)C2
• InChI: InChI=1S/C9H6N2O/c10-5-7-3-1-2-6-4-8(12)11-9(6)7/h1-3H,4H2,(H,11,12)
• InChIKey: SYZZMPZKZBRDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1H-indole-7-carbonitrile
• IUPAC Traditional name: 2-oxo-1,3-dihydroindole-7-carbonitrile
• Synonyms: 7-Cyanooxindole

Database IDs

• CAS Number: 380427-40-7
• MDL Number: MFCD02179612
• PubChem SID: 162039668
• PubChem CID: 2773350

CALCULATED PROPERTIES

• Acid pKa: 11.472529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92814595
• LogD (pH = 7.4): 0.92811
• Log P: 0.92814636
• Molar Refractivity: 45.3065 cm^3
• Polarizability: 16.310032 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%