N-(2-methylphenyl)prop-2-enamide

• ChemBase ID: 283400
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N(C(=O)C=C)c1c(C)cccc1
• Canonical SMILES: C=CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C10H11NO/c1-3-10(12)11-9-7-5-4-6-8(9)2/h3-7H,1H2,2H3,(H,11,12)
• InChIKey: RULNGIPWAOXQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)prop-2-enamide
• IUPAC Traditional name: N-(2-methylphenyl)prop-2-enamide
• Synonyms: N-(2-methylphenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD02375850
• PubChem SID: 180668931
• PubChem CID: 3690178

CALCULATED PROPERTIES

• Acid pKa: 14.889065
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4806705
• LogD (pH = 7.4): 2.4806705
• Log P: 2.4806707
• Molar Refractivity: 50.6099 cm^3
• Polarizability: 18.578905 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.265

Product Information

• Purity: 95%