3-methyl-1H-indole-2-carbonitrile

• ChemBase ID: 813522
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: c1(c(c2ccccc2[nH]1)C)C#N
• Canonical SMILES: N#Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C10H8N2/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-5,12H,1H3
• InChIKey: XOILSNZVQVLOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-indole-2-carbonitrile
• IUPAC Traditional name: 3-methyl-1H-indole-2-carbonitrile
• Synonyms: 3-METHYL-1H-INDOLE-2-CARBONITRILE

Database IDs

• CAS Number: 13006-59-2

CALCULATED PROPERTIES

• Acid pKa: 13.75089
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3615265
• LogD (pH = 7.4): 2.3615263
• Log P: 2.3615265
• Molar Refractivity: 47.7848 cm^3
• Polarizability: 19.198359 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%