4-chlorocinnoline-3-carbonitrile

• ChemBase ID: 273362
• Molecular Formular: C9H4ClN3
• Molecular Mass: 189.60116
• Monoisotopic Mass: 189.00937482
• SMILES: c1(nnc2c(c1Cl)cccc2)C#N
• Canonical SMILES: N#Cc1nnc2c(c1Cl)cccc2
• InChI: InChI=1S/C9H4ClN3/c10-9-6-3-1-2-4-7(6)12-13-8(9)5-11/h1-4H
• InChIKey: QGKKAKSMBUIJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorocinnoline-3-carbonitrile
• IUPAC Traditional name: 4-chlorocinnoline-3-carbonitrile
• Synonyms: 4-chlorocinnoline-3-carbonitrile

Database IDs

• MDL Number: MFCD16171757
• PubChem SID: 164329272
• PubChem CID: 12269637

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9971217
• LogD (pH = 7.4): 1.9971217
• Log P: 1.9971217
• Molar Refractivity: 49.997 cm^3
• Polarizability: 19.803568 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%