2-(3,4-dihydroisoquinolin-1-yl)acetonitrile

• ChemBase ID: 89044
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: N1=C(c2ccccc2CC1)CC#N
• Canonical SMILES: N#CCC1=NCCc2c1cccc2
• InChI: InChI=1S/C11H10N2/c12-7-5-11-10-4-2-1-3-9(10)6-8-13-11/h1-4H,5-6,8H2
• InChIKey: WXAPQORJZZXZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroisoquinolin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(3,4-dihydroisoquinolin-1-yl)acetonitrile
• Synonyms: 2-(3,4-Dihydroisoquinolin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD04113796
• PubChem SID: 162075930
• PubChem CID: 2771094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1920403
• LogD (pH = 7.4): 1.7428979
• Log P: 1.7572967
• Molar Refractivity: 52.0476 cm^3
• Polarizability: 19.289522 Å^3
• Polar Surface Area: 36.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true