5-isocyano-1H-indole

• ChemBase ID: 799644
• Molecular Formular: C9H6N2
• Molecular Mass: 142.15734
• Monoisotopic Mass: 142.0530982
• SMILES: c1cc2cc(ccc2[nH]1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H6N2/c1-10-8-2-3-9-7(6-8)4-5-11-9/h2-6,11H
• InChIKey: IREVRVZABOBJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 623163-58-6

CALCULATED PROPERTIES

• Acid pKa: 14.241798
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.20168856
• LogD (pH = 7.4): -0.20168862
• Log P: -0.20168856
• Molar Refractivity: 51.0259 cm^3
• Polarizability: 17.79681 Å^3
• Polar Surface Area: 20.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%