isoquinoline-8-carbonitrile

• ChemBase ID: 89292
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: N#Cc1c2c(ccc1)ccnc2
• Canonical SMILES: N#Cc1cccc2c1cncc2
• InChI: InChI=1S/C10H6N2/c11-6-9-3-1-2-8-4-5-12-7-10(8)9/h1-5,7H
• InChIKey: PZNNHPZBZRHNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-8-carbonitrile
• IUPAC Traditional name: isoquinoline-8-carbonitrile
• Synonyms: 8-Cyanoisoquinoline; Isoquinoline-8-carbonitrile

Database IDs

• CAS Number: 362606-11-9
• MDL Number: MFCD10699232
• PubChem SID: 162076173
• PubChem CID: 12018698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5996578
• LogD (pH = 7.4): 1.6011275
• Log P: 1.6011463
• Molar Refractivity: 46.0729 cm^3
• Polarizability: 18.842058 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%