2-(3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile

• ChemBase ID: 305859
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(ccc2c(c1)C(C(=O)N2)(O)CC#N)O
• Canonical SMILES: OC1(CC#N)C(=O)Nc2c1cc(O)cc2
• InChI: InChI=1S/C10H8N2O3/c11-4-3-10(15)7-5-6(13)1-2-8(7)12-9(10)14/h1-2,5,13,15H,3H2,(H,12,14)
• InChIKey: WRDLUURRJKWDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(3,5-dihydroxy-2-oxo-1H-indol-3-yl)acetonitrile
• Synonyms: BBP02490

CALCULATED PROPERTIES

• Acid pKa: 9.249661
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.09784757
• LogD (pH = 7.4): -0.10383075
• Log P: -0.09777075
• Molar Refractivity: 52.632 cm^3
• Polarizability: 19.298674 Å^3
• Polar Surface Area: 93.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder