1-(3-methylphenyl)cyclopropane-1-carboxamide

• ChemBase ID: 801299
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C1(CC1)(C(=O)N)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1(CC1)C(=O)N
• InChI: InChI=1S/C11H13NO/c1-8-3-2-4-9(7-8)11(5-6-11)10(12)13/h2-4,7H,5-6H2,1H3,(H2,12,13)
• InChIKey: WKFMYGMBDKQEAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(3-methylphenyl)cyclopropane-1-carboxamide
• Synonyms: 1-(3-METHYLPHENYL)CYCLOPROPANECARBOXAMIDE

CALCULATED PROPERTIES

• Acid pKa: 16.42575
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9527476
• LogD (pH = 7.4): 1.9527476
• Log P: 1.9527476
• Molar Refractivity: 51.5023 cm^3
• Polarizability: 19.935871 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%