2-(pyrrolidin-1-yl)-2,3-dihydro-1H-indene-2-carbonitrile

• ChemBase ID: 288735
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: N#CC1(N2CCCC2)Cc2c(cccc2)C1
• Canonical SMILES: N#CC1(Cc2c(C1)cccc2)N1CCCC1
• InChI: InChI=1S/C14H16N2/c15-11-14(16-7-3-4-8-16)9-12-5-1-2-6-13(12)10-14/h1-2,5-6H,3-4,7-10H2
• InChIKey: BKBSQGQWNMTQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-2,3-dihydro-1H-indene-2-carbonitrile
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-1,3-dihydroindene-2-carbonitrile
• Synonyms: 2-(Pyrrolidin-1-yl)-2,3-dihydro-1H-indene-2-carbonitrile

Database IDs

• CAS Number: 1157501-73-9
• PubChem SID: 180674266
• PubChem CID: 43809141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5895317
• LogD (pH = 7.4): 2.437882
• Log P: 2.4728363
• Molar Refractivity: 64.9802 cm^3
• Polarizability: 24.986567 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%