2,3-dihydro-1H-indole-7-carbonitrile

• ChemBase ID: 65129
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: c1cc(c2c(c1)CCN2)C#N
• Canonical SMILES: N#Cc1cccc2c1NCC2
• InChI: InChI=1S/C9H8N2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-3,11H,4-5H2
• InChIKey: YABRSQUYXZGQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-7-carbonitrile
• IUPAC Traditional name: 2,3-dihydro-1H-indole-7-carbonitrile
• Synonyms: 2,3-Dihydro-1H-indole-7-carbonitrile

Database IDs

• CAS Number: 115661-82-0
• MDL Number: MFCD01830669
• PubChem SID: 162030868
• PubChem CID: 4188047

CALCULATED PROPERTIES

• Acid pKa: 18.756035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3409333
• LogD (pH = 7.4): 1.3419951
• Log P: 1.3420086
• Molar Refractivity: 45.283 cm^3
• Polarizability: 16.175869 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%