1-(2-methylpropyl)pyrrolidine-3-carbonitrile

• ChemBase ID: 236882
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: N1(CC(C#N)CC1)CC(C)C
• Canonical SMILES: N#CC1CCN(C1)CC(C)C
• InChI: InChI=1S/C9H16N2/c1-8(2)6-11-4-3-9(5-10)7-11/h8-9H,3-4,6-7H2,1-2H3
• InChIKey: YXKJVSMPXUNZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)pyrrolidine-3-carbonitrile
• IUPAC Traditional name: 1-(2-methylpropyl)pyrrolidine-3-carbonitrile
• Synonyms: 1-(2-methylpropyl)pyrrolidine-3-carbonitrile

Database IDs

• MDL Number: MFCD22375226
• PubChem SID: 164292792
• PubChem CID: 71755797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2149726
• LogD (pH = 7.4): 0.55181986
• Log P: 1.276871
• Molar Refractivity: 46.3385 cm^3
• Polarizability: 17.949629 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.36

Product Information

• Purity: 95%