2-oxo-2,3-dihydro-1H-indene-1-carbonitrile

• ChemBase ID: 240757
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: C1(C(=O)Cc2c1cccc2)C#N
• Canonical SMILES: N#CC1C(=O)Cc2c1cccc2
• InChI: InChI=1S/C10H7NO/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,9H,5H2
• InChIKey: IPDOJTSJVRBTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1H-indene-1-carbonitrile
• IUPAC Traditional name: 2-oxo-1,3-dihydroindene-1-carbonitrile
• Synonyms: 2-oxo-2,3-dihydro-1H-indene-1-carbonitrile

Database IDs

• MDL Number: MFCD00158928
• PubChem SID: 164296667
• PubChem CID: 3311502

CALCULATED PROPERTIES

• Acid pKa: 9.628623
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5943091
• LogD (pH = 7.4): 1.5917859
• Log P: 1.5943414
• Molar Refractivity: 44.8516 cm^3
• Polarizability: 16.8695 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.693

Product Information

• Purity: 95%