1-methyl-1H-indole-6-carbonitrile

• ChemBase ID: 56274
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: c1c(cc2c(c1)ccn2C)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C10H8N2/c1-12-5-4-9-3-2-8(7-11)6-10(9)12/h2-6H,1H3
• InChIKey: FOGAAHLMYPQCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-6-carbonitrile
• IUPAC Traditional name: 1-methylindole-6-carbonitrile
• Synonyms: 1-Methyl-1H-indole-6-carbonitrile; 1-Methyl-1H-indole-6-carbonitrile 97%

Database IDs

• CAS Number: 20996-87-8; 20996-87-6
• MDL Number: MFCD08690254
• PubChem SID: 162061037
• PubChem CID: 15384493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1517801
• LogD (pH = 7.4): 2.1517801
• Log P: 2.1517801
• Molar Refractivity: 47.7628 cm^3
• Polarizability: 19.188772 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%