5-isocyano-1-methyl-1H-indole

• ChemBase ID: 799642
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: c1cc2cc(ccc2n1C)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C10H8N2/c1-11-9-3-4-10-8(7-9)5-6-12(10)2/h3-7H,2H3
• InChIKey: KNHXYZQUDQVVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyano-1-methyl-1H-indole
• IUPAC Traditional name: 5-isocyano-1-methylindole
• Synonyms: 5-isocyano-1-methyl-1H-indole

Database IDs

• CAS Number: 872526-29-9

CALCULATED PROPERTIES

• Acid pKa: 16.63845
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.021987503
• LogD (pH = 7.4): 0.021987505
• Log P: 0.021987503
• Molar Refractivity: 55.9226 cm^3
• Polarizability: 19.556229 Å^3
• Polar Surface Area: 9.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%