2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 57990
• Molecular Formular: C15H13N3
• Molecular Mass: 235.28382
• Monoisotopic Mass: 235.11094743
• SMILES: N1(c2c(C#N)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: N#Cc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H13N3/c16-10-13-6-3-8-17-15(13)18-9-7-12-4-1-2-5-14(12)11-18/h1-6,8H,7,9,11H2
• InChIKey: QTPARYQPKQDVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-(3,4-Dihydroisoquinolin-2(1H)-yl)nicotinonitrile

Database IDs

• MDL Number: MFCD09455260
• PubChem SID: 162062753
• PubChem CID: 17221175

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.077703
• LogD (pH = 7.4): 3.0785222
• Log P: 3.0785327
• Molar Refractivity: 72.287 cm^3
• Polarizability: 26.720348 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false