1,2,3,4-tetrahydroisoquinoline-5-carbonitrile

• ChemBase ID: 808991
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c1cc2c(c(c1)C#N)CCNC2
• Canonical SMILES: N#Cc1cccc2c1CCNC2
• InChI: InChI=1S/C10H10N2/c11-6-8-2-1-3-9-7-12-5-4-10(8)9/h1-3,12H,4-5,7H2
• InChIKey: BTLCQUCMNTUJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-5-carbonitrile
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-5-carbonitrile
• Synonyms: 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-5-CARBONITRILE

Database IDs

• CAS Number: 215794-24-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6624506
• LogD (pH = 7.4): -0.28720656
• Log P: 1.4275793
• Molar Refractivity: 48.3372 cm^3
• Polarizability: 18.411865 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%