3-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)propanenitrile

• ChemBase ID: 34300
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1cc2c(cc1)C(=O)C(=O)N2CCC#N
• Canonical SMILES: N#CCCN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C11H8N2O2/c12-6-3-7-13-9-5-2-1-4-8(9)10(14)11(13)15/h1-2,4-5H,3,7H2
• InChIKey: QJBZWCHIEWPKTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(2,3-dioxoindol-1-yl)propanenitrile
• Synonyms: 3-(2,3-Dioxo-2,3-dihydro-1H-indol-1-yl)-propanenitrile

Database IDs

• MDL Number: MFCD00218691
• PubChem SID: 160997607
• PubChem CID: 1714598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58855456
• LogD (pH = 7.4): 0.58855456
• Log P: 0.58855456
• Molar Refractivity: 53.3542 cm^3
• Polarizability: 19.91873 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false