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

• ChemBase ID: 254830
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: N1(c2c(CC1)cccc2)CCC#N
• Canonical SMILES: N#CCCN1CCc2c1cccc2
• InChI: InChI=1S/C11H12N2/c12-7-3-8-13-9-6-10-4-1-2-5-11(10)13/h1-2,4-5H,3,6,8-9H2
• InChIKey: TUVNVZQRVAQHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863394
• PubChem SID: 164310740
• PubChem CID: 20577021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8926072
• LogD (pH = 7.4): 1.894104
• Log P: 1.8941231
• Molar Refractivity: 53.5595 cm^3
• Polarizability: 19.714373 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.024

Product Information

• Purity: 95%