N-tert-butyl-2-cyanoacetamide

• ChemBase ID: 34595
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N#CCC(=O)NC(C)(C)C
• Canonical SMILES: N#CCC(=O)NC(C)(C)C
• InChI: InChI=1S/C7H12N2O/c1-7(2,3)9-6(10)4-5-8/h4H2,1-3H3,(H,9,10)
• InChIKey: DVQYNHDOQWPSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-cyanoacetamide
• IUPAC Traditional name: N-tert-butyl-2-cyanoacetamide
• Synonyms: N-(tert-Butyl)-2-cyanoacetamide

Database IDs

• MDL Number: MFCD01351088
• PubChem SID: 160997902
• PubChem CID: 1515876

CALCULATED PROPERTIES

• Acid pKa: 9.832743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19750682
• LogD (pH = 7.4): 0.19610666
• Log P: 0.1975247
• Molar Refractivity: 38.4916 cm^3
• Polarizability: 14.688971 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false