6-cyano-1H-indole-3-carboxylic acid

• ChemBase ID: 289713
• Molecular Formular: C10H6N2O2
• Molecular Mass: 186.16684
• Monoisotopic Mass: 186.04292744
• SMILES: O=C(c1c[nH]c2c1ccc(C#N)c2)O
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]cc2C(=O)O
• InChI: InChI=1S/C10H6N2O2/c11-4-6-1-2-7-8(10(13)14)5-12-9(7)3-6/h1-3,5,12H,(H,13,14)
• InChIKey: QBYXDZPCHOTIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 6-cyano-1H-indole-3-carboxylic acid
• Synonyms: 6-Cyano-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 174500-88-0
• PubChem SID: 180675244
• PubChem CID: 10631393

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3874142
• LogD (pH = 7.4): -1.7838405
• Log P: 1.5856869
• Molar Refractivity: 50.1223 cm^3
• Polarizability: 19.694628 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.5193114

PROPERTIES

Product Information

• Purity: 95+%