isoquinoline-7-carbonitrile

• ChemBase ID: 89297
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: N#Cc1ccc2c(c1)cncc2
• Canonical SMILES: N#Cc1ccc2c(c1)cncc2
• InChI: InChI=1S/C10H6N2/c11-6-8-1-2-9-3-4-12-7-10(9)5-8/h1-5,7H
• InChIKey: JGMSGABJHLXRRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-7-carbonitrile
• IUPAC Traditional name: isoquinoline-7-carbonitrile
• Synonyms: 7-Cyanoisoquinoline; Isoquinoline-7-carbonitrile

Database IDs

• CAS Number: 223671-92-9
• MDL Number: MFCD10699231
• PubChem SID: 162076178
• PubChem CID: 20493448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4975172
• LogD (pH = 7.4): 1.5996289
• Log P: 1.6011463
• Molar Refractivity: 46.0729 cm^3
• Polarizability: 18.837969 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+%