2-chloroquinoline-4-carbonitrile

• ChemBase ID: 273345
• Molecular Formular: C10H5ClN2
• Molecular Mass: 188.6131
• Monoisotopic Mass: 188.01412585
• SMILES: n1c(cc(C#N)c2c1cccc2)Cl
• Canonical SMILES: N#Cc1cc(Cl)nc2c1cccc2
• InChI: InChI=1S/C10H5ClN2/c11-10-5-7(6-12)8-3-1-2-4-9(8)13-10/h1-5H
• InChIKey: UMENHKKHOIYEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoline-4-carbonitrile
• IUPAC Traditional name: 2-chloroquinoline-4-carbonitrile
• Synonyms: 2-chloroquinoline-4-carbonitrile

Database IDs

• MDL Number: MFCD02041240
• PubChem SID: 164329255
• PubChem CID: 22832082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8112185
• LogD (pH = 7.4): 2.8112185
• Log P: 2.8112185
• Molar Refractivity: 51.567 cm^3
• Polarizability: 20.711298 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.399

Product Information

• Purity: 95%