5-iodo-2,2-dimethylpentanenitrile

• ChemBase ID: 278919
• Molecular Formular: C7H12IN
• Molecular Mass: 237.08135
• Monoisotopic Mass: 237.00144739
• SMILES: N#CC(CCCI)(C)C
• Canonical SMILES: ICCCC(C#N)(C)C
• InChI: InChI=1S/C7H12IN/c1-7(2,6-9)4-3-5-8/h3-5H2,1-2H3
• InChIKey: NWJMCDUSEGNZOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,2-dimethylpentanenitrile
• IUPAC Traditional name: 5-iodo-2,2-dimethylpentanenitrile
• Synonyms: 5-iodo-2,2-dimethylpentanenitrile

Database IDs

• MDL Number: MFCD21132253
• PubChem SID: 164334829
• PubChem CID: 53375368

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0569632
• LogD (pH = 7.4): 3.0569632
• Log P: 3.0569632
• Molar Refractivity: 47.7393 cm^3
• Polarizability: 18.493109 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.144

Product Information

• Purity: 95%