N-(3-methoxyphenyl)prop-2-enamide

• ChemBase ID: 284597
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=O)(Nc1cc(OC)ccc1)C=C
• Canonical SMILES: C=CC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C10H11NO2/c1-3-10(12)11-8-5-4-6-9(7-8)13-2/h3-7H,1H2,2H3,(H,11,12)
• InChIKey: YDKJSAXEBRKYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: N-(3-methoxyphenyl)prop-2-enamide
• Synonyms: N-(3-methoxyphenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD02375853
• PubChem SID: 180670128
• PubChem CID: 4069606

CALCULATED PROPERTIES

• Acid pKa: 14.227373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.809578
• LogD (pH = 7.4): 1.8095778
• Log P: 1.809578
• Molar Refractivity: 52.0319 cm^3
• Polarizability: 19.32264 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%