4-chloroquinoline-2-carbonitrile

• ChemBase ID: 273516
• Molecular Formular: C10H5ClN2
• Molecular Mass: 188.6131
• Monoisotopic Mass: 188.01412585
• SMILES: n1c2c(c(cc1C#N)Cl)cccc2
• Canonical SMILES: N#Cc1cc(Cl)c2c(n1)cccc2
• InChI: InChI=1S/C10H5ClN2/c11-9-5-7(6-12)13-10-4-2-1-3-8(9)10/h1-5H
• InChIKey: ZTVAHLPRNFKXBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08705675
• PubChem SID: 164329426
• PubChem CID: 12243318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9768913
• LogD (pH = 7.4): 2.9768918
• Log P: 2.9768918
• Molar Refractivity: 50.1337 cm^3
• Polarizability: 20.661947 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.599

Product Information

• Purity: 95%