2-methyl-2-(pyridin-4-yl)propanenitrile

• ChemBase ID: 61533
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: n1ccc(cc1)C(C#N)(C)C
• Canonical SMILES: N#CC(c1ccncc1)(C)C
• InChI: InChI=1S/C9H10N2/c1-9(2,7-10)8-3-5-11-6-4-8/h3-6H,1-2H3
• InChIKey: NUVCRWNHZFZISU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(pyridin-4-yl)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(pyridin-4-yl)propanenitrile
• Synonyms: 2-Methyl-2-pyridin-4-ylpropanenitrile

Database IDs

• MDL Number: MFCD07644551
• PubChem SID: 162027274
• PubChem CID: 12870777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4425069
• LogD (pH = 7.4): 1.5486832
• Log P: 1.5502712
• Molar Refractivity: 43.2635 cm^3
• Polarizability: 16.633974 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false