2,2-dimethylcyclopropane-1-carboxamide

• ChemBase ID: 80237
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: O=C(C1C(C1)(C)C)N
• Canonical SMILES: NC(=O)C1CC1(C)C
• InChI: InChI=1S/C6H11NO/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3,(H2,7,8)
• InChIKey: YBZQRYWKYBZZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylcyclopropane-1-carboxamide
• IUPAC Traditional name: 2,2-dimethylcyclopropane-1-carboxamide
• Synonyms: 1-Carbamoyl-2,2-dimethylcyclopropane; 2,2-Dimethylcyclopropane-1-carboxamide

Database IDs

• CAS Number: 1759-55-3
• MDL Number: MFCD00829406
• PubChem SID: 162067357
• PubChem CID: 574717

CALCULATED PROPERTIES

• Acid pKa: 16.695744
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33657387
• LogD (pH = 7.4): 0.3365741
• Log P: 0.3365741
• Molar Refractivity: 30.8888 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant