5-methyl-2-(pyrrolidin-1-yl)benzonitrile

• ChemBase ID: 274247
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c1(c(N2CCCC2)ccc(c1)C)C#N
• Canonical SMILES: N#Cc1cc(C)ccc1N1CCCC1
• InChI: InChI=1S/C12H14N2/c1-10-4-5-12(11(8-10)9-13)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: CKKAWPOBMKKDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(pyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: 5-methyl-2-(pyrrolidin-1-yl)benzonitrile
• Synonyms: 5-methyl-2-(pyrrolidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD18785632
• PubChem SID: 164330157
• PubChem CID: 52908372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.856228
• LogD (pH = 7.4): 2.8566
• Log P: 2.8566048
• Molar Refractivity: 58.7904 cm^3
• Polarizability: 21.710373 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 2.749

Product Information

• Purity: 95%