isoquinoline-5-carbonitrile

• ChemBase ID: 66569
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: c1nccc2c(cccc12)C#N
• Canonical SMILES: N#Cc1cccc2c1ccnc2
• InChI: InChI=1S/C10H6N2/c11-6-8-2-1-3-9-7-12-5-4-10(8)9/h1-5,7H
• InChIKey: XVJDHUCBVHTPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-5-carbonitrile
• IUPAC Traditional name: isoquinoline-5-carbonitrile
• Synonyms: 5-Cyanoisoquinoline; Isoquinoline-5-carbonitrile; 5-Cyanoisoquinoline

Database IDs

• CAS Number: 27655-41-0
• MDL Number: MFCD03109890
• PubChem SID: 162032306
• PubChem CID: 459770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5822722
• LogD (pH = 7.4): 1.6009023
• Log P: 1.6011463
• Molar Refractivity: 46.0729 cm^3
• Polarizability: 18.84212 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C; 135-139°C
• Hydrophobicity(logP): 1.398

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%