2-(pyridin-4-yl)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 239953
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: C1(=O)C(C(=O)c2c1cccc2)c1ccncc1
• Canonical SMILES: O=C1C(c2ccncc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C14H9NO2/c16-13-10-3-1-2-4-11(10)14(17)12(13)9-5-7-15-8-6-9/h1-8,12H
• InChIKey: XSPDDUQLHWGPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-(pyridin-4-yl)-2H-indene-1,3-dione
• Synonyms: 2-(pyridin-4-yl)-2,3-dihydro-1H-indene-1,3-dione

Database IDs

• MDL Number: MFCD00171525
• PubChem SID: 164295863
• PubChem CID: 694901

CALCULATED PROPERTIES

• Acid pKa: -0.5756407
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3386883
• LogD (pH = 7.4): -1.4797134
• Log P: -1.3206124
• Molar Refractivity: 63.0766 cm^3
• Polarizability: 23.916155 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%