N-(2H-1,3-benzodioxol-5-yl)prop-2-enamide

• ChemBase ID: 256329
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c12cc(NC(=O)C=C)ccc1OCO2
• Canonical SMILES: C=CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H9NO3/c1-2-10(12)11-7-3-4-8-9(5-7)14-6-13-8/h2-5H,1,6H2,(H,11,12)
• InChIKey: WYNHSJXWXQHJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)prop-2-enamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)prop-2-enamide
• Synonyms: N-1,3-benzodioxol-5-ylacrylamide

Database IDs

• MDL Number: MFCD02375843
• PubChem SID: 164312239
• PubChem CID: 4123749

CALCULATED PROPERTIES

• Acid pKa: 14.73004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5904826
• LogD (pH = 7.4): 1.5904826
• Log P: 1.5904827
• Molar Refractivity: 51.3356 cm^3
• Polarizability: 19.291357 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.073

Product Information

• Purity: 95%