3-(adamantan-1-yl)-3-oxopropanenitrile

• ChemBase ID: 31080
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: C12(C(=O)CC#N)CC3CC(C1)CC(C2)C3
• Canonical SMILES: N#CCC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H17NO/c14-2-1-12(15)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1,3-8H2
• InChIKey: ALVFKYUPAPUUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(adamantan-1-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(adamantan-1-yl)-3-oxopropanenitrile
• Synonyms: 3-Adamantan-1-yl-3-oxo-propionitrile

Database IDs

• MDL Number: MFCD07789716
• PubChem SID: 160994387
• PubChem CID: 584949

CALCULATED PROPERTIES

• Acid pKa: 11.611749
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6595788
• LogD (pH = 7.4): 2.6595526
• Log P: 2.659579
• Molar Refractivity: 57.2628 cm^3
• Polarizability: 22.401178 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false