4-(2-methylpyrrolidine-1-carbonyl)benzonitrile

• ChemBase ID: 235389
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C(CCC1)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCCC1C
• InChI: InChI=1S/C13H14N2O/c1-10-3-2-8-15(10)13(16)12-6-4-11(9-14)5-7-12/h4-7,10H,2-3,8H2,1H3
• InChIKey: WQLYWVPELXZACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpyrrolidine-1-carbonyl)benzonitrile
• IUPAC Traditional name: 4-(2-methylpyrrolidine-1-carbonyl)benzonitrile
• Synonyms: 4-[(2-methylpyrrolidin-1-yl)carbonyl]benzonitrile

Database IDs

• MDL Number: MFCD12773345
• PubChem SID: 164291299
• PubChem CID: 18712011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9497062
• LogD (pH = 7.4): 1.9497069
• Log P: 1.9497069
• Molar Refractivity: 62.6112 cm^3
• Polarizability: 23.466019 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%