6-(pyrrolidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 254863
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(N2CCCC2)ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C10H11N3/c11-7-9-3-4-10(12-8-9)13-5-1-2-6-13/h3-4,8H,1-2,5-6H2
• InChIKey: WFAQYYDUKHLUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-pyrrolidin-1-ylnicotinonitrile

Database IDs

• CAS Number: 90839-82-0
• MDL Number: MFCD09863403
• PubChem SID: 164310773
• PubChem CID: 10261571

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7195021
• LogD (pH = 7.4): 1.7199626
• Log P: 1.7199684
• Molar Refractivity: 51.9058 cm^3
• Polarizability: 19.035326 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.623

Product Information

• Purity: 95%