isoquinoline-4-carbonitrile

• ChemBase ID: 66872
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: c1ncc(c2ccccc12)C#N
• Canonical SMILES: N#Cc1cncc2c1cccc2
• InChI: InChI=1S/C10H6N2/c11-5-9-7-12-6-8-3-1-2-4-10(8)9/h1-4,6-7H
• InChIKey: NPDZTCFGRSYTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-4-carbonitrile
• IUPAC Traditional name: isoquinoline-4-carbonitrile
• Synonyms: 4-Cyanoisoquinoline; Isoquinoline-4-carbonitrile

Database IDs

• CAS Number: 34846-65-6
• MDL Number: MFCD00957039
• PubChem SID: 162032608
• PubChem CID: 96450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6010902
• LogD (pH = 7.4): 1.6011456
• Log P: 1.6011463
• Molar Refractivity: 46.0729 cm^3
• Polarizability: 18.843723 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.447

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%