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

• ChemBase ID: 813488
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: c1(c(c2ccccc2[nH]1)C#N)C
• Canonical SMILES: N#Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C10H8N2/c1-7-9(6-11)8-4-2-3-5-10(8)12-7/h2-5,12H,1H3
• InChIKey: ZFFATLKERBHVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51072-83-4

CALCULATED PROPERTIES

• Acid pKa: 14.222107
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1276653
• LogD (pH = 7.4): 2.1276653
• Log P: 2.1276653
• Molar Refractivity: 48.0158 cm^3
• Polarizability: 19.196115 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%