isoquinoline-6-carbonitrile

• ChemBase ID: 89295
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: N#Cc1ccc2c(c1)ccnc2
• Canonical SMILES: N#Cc1ccc2c(c1)ccnc2
• InChI: InChI=1S/C10H6N2/c11-6-8-1-2-10-7-12-4-3-9(10)5-8/h1-5,7H
• InChIKey: DCSWGUBEMVRKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-6-carbonitrile
• IUPAC Traditional name: isoquinoline-6-carbonitrile
• Synonyms: 6-Cyanoisoquinoline; Isoquinoline-6-carbonitrile

Database IDs

• CAS Number: 106778-42-1
• MDL Number: MFCD09991660
• PubChem SID: 162076176
• PubChem CID: 23130705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5742112
• LogD (pH = 7.4): 1.6007941
• Log P: 1.6011463
• Molar Refractivity: 46.0729 cm^3
• Polarizability: 18.838863 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%