1-chloroisoquinoline-6-carbonitrile

• ChemBase ID: 800498
• Molecular Formular: C10H5ClN2
• Molecular Mass: 188.6131
• Monoisotopic Mass: 188.01412585
• SMILES: c1cc2c(cc1C#N)ccnc2Cl
• Canonical SMILES: N#Cc1ccc2c(c1)ccnc2Cl
• InChI: InChI=1S/C10H5ClN2/c11-10-9-2-1-7(6-12)5-8(9)3-4-13-10/h1-5H
• InChIKey: PEGDRHQYGZULLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroisoquinoline-6-carbonitrile
• IUPAC Traditional name: 1-chloroisoquinoline-6-carbonitrile
• Synonyms: 1-CHLORO-6-ISOQUINOLINECARBONITRILE

Database IDs

• CAS Number: 1260664-41-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4253619
• LogD (pH = 7.4): 2.425368
• Log P: 2.425368
• Molar Refractivity: 51.939 cm^3
• Polarizability: 20.707148 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%