2,3,3-trimethylbutanenitrile

• ChemBase ID: 275083
• Molecular Formular: C7H13N
• Molecular Mass: 111.18482
• Monoisotopic Mass: 111.10479942
• SMILES: N#CC(C(C)(C)C)C
• Canonical SMILES: CC(C(C)(C)C)C#N
• InChI: InChI=1S/C7H13N/c1-6(5-8)7(2,3)4/h6H,1-4H3
• InChIKey: XNBZBTZXGQNTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trimethylbutanenitrile
• IUPAC Traditional name: 2,3,3-trimethylbutanenitrile
• Synonyms: 2,3,3-trimethylbutanenitrile

Database IDs

• MDL Number: MFCD11641462
• PubChem SID: 164330993
• PubChem CID: 12585787

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.10976
• LogD (pH = 7.4): 2.10976
• Log P: 2.10976
• Molar Refractivity: 34.4491 cm^3
• Polarizability: 13.471129 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%