2-chloro-6-(thiophen-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 281534
• Molecular Formular: C10H5ClN2S
• Molecular Mass: 220.6781
• Monoisotopic Mass: 219.98619685
• SMILES: n1c(c(C#N)ccc1c1sccc1)Cl
• Canonical SMILES: N#Cc1ccc(nc1Cl)c1cccs1
• InChI: InChI=1S/C10H5ClN2S/c11-10-7(6-12)3-4-8(13-10)9-2-1-5-14-9/h1-5H
• InChIKey: WIMPDGSMFGKCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(thiophen-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(thiophen-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-chloro-6-thien-2-ylnicotinonitrile

Database IDs

• MDL Number: MFCD09027926
• PubChem SID: 180667065
• PubChem CID: 16740650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2461152
• LogD (pH = 7.4): 3.2461152
• Log P: 3.2461152
• Molar Refractivity: 57.1429 cm^3
• Polarizability: 22.821838 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.87

Product Information

• Purity: 95%