1H-indole-7-carbonitrile

• ChemBase ID: 53097
• Molecular Formular: C9H6N2
• Molecular Mass: 142.15734
• Monoisotopic Mass: 142.0530982
• SMILES: c1ccc2c(c1C#N)[nH]cc2
• Canonical SMILES: N#Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C9H6N2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,11H
• InChIKey: NTUHBYLZRBVHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-7-carbonitrile
• IUPAC Traditional name: 1H-indole-7-carbonitrile
• Synonyms: 1H-Indole-7-carbonitrile; 7-Cyanoindole; 7-Cyano-1H-indole

Database IDs

• CAS Number: 96631-87-7
• MDL Number: MFCD00800653
• PubChem SID: 162057860
• PubChem CID: 10898816

CALCULATED PROPERTIES

• Acid pKa: 14.93335
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.928104
• LogD (pH = 7.4): 1.928104
• Log P: 1.928104
• Molar Refractivity: 42.8661 cm^3
• Polarizability: 17.432013 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%