2-hydroxy-1H-indole-3-carbonitrile

• ChemBase ID: 259572
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: c1(c([nH]c2c1cccc2)O)C#N
• Canonical SMILES: N#Cc1c(O)[nH]c2c1cccc2
• InChI: InChI=1S/C9H6N2O/c10-5-7-6-3-1-2-4-8(6)11-9(7)12/h1-4,11-12H
• InChIKey: ZCIPJYDSOBAXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1H-indole-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-1H-indole-3-carbonitrile
• Synonyms: 2-hydroxy-1H-indole-3-carbonitrile

Database IDs

• MDL Number: MFCD11858094
• PubChem SID: 164315482
• PubChem CID: 39871084

CALCULATED PROPERTIES

• Acid pKa: 7.3348694
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7076192
• LogD (pH = 7.4): 1.3865454
• Log P: 1.7138296
• Molar Refractivity: 44.1003 cm^3
• Polarizability: 17.987196 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%