1H-indole-2-carbonitrile

• ChemBase ID: 61760
• Molecular Formular: C9H6N2
• Molecular Mass: 142.15734
• Monoisotopic Mass: 142.0530982
• SMILES: [nH]1c(cc2c1cccc2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C9H6N2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,11H
• InChIKey: CBTITARLOCZPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-2-carbonitrile
• IUPAC Traditional name: 1H-indole-2-carbonitrile
• Synonyms: 1H-Indole-2-carbonitrile

Database IDs

• CAS Number: 36193-65-4
• MDL Number: MFCD00187566
• PubChem SID: 162027501
• PubChem CID: 3787599

CALCULATED PROPERTIES

• Acid pKa: 12.545115
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8481051
• LogD (pH = 7.4): 1.8481025
• Log P: 1.8481051
• Molar Refractivity: 42.7436 cm^3
• Polarizability: 17.433578 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 °C; 101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%