2-(2,3-dihydro-1H-indol-1-yl)acetonitrile

• ChemBase ID: 254699
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: N1(c2c(CC1)cccc2)CC#N
• Canonical SMILES: N#CCN1CCc2c1cccc2
• InChI: InChI=1S/C10H10N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-4H,5,7-8H2
• InChIKey: BRGHGUOTLPIBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(2,3-dihydroindol-1-yl)acetonitrile
• Synonyms: 2,3-dihydro-1H-indol-1-ylacetonitrile

Database IDs

• MDL Number: MFCD09863343
• PubChem SID: 164310609
• PubChem CID: 12424665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6571103
• LogD (pH = 7.4): 1.6571103
• Log P: 1.6571103
• Molar Refractivity: 48.8601 cm^3
• Polarizability: 17.869427 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%