(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-acetamidoprop-2-enamide

• ChemBase ID: 180861
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: C(=C\c1cc2c(OCO2)cc1)(\C(=O)N)/NC(=O)C
• Canonical SMILES: CC(=O)N/C(=C/c1ccc2c(c1)OCO2)/C(=O)N
• InChI: InChI=1S/C12H12N2O4/c1-7(15)14-9(12(13)16)4-8-2-3-10-11(5-8)18-6-17-10/h2-5H,6H2,1H3,(H2,13,16)(H,14,15)/b9-4+
• InChIKey: XNWZAZDZYRSADI-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-acetamidoprop-2-enamide
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-acetamidoprop-2-enamide

Database IDs

• PubChem SID: 164236771
• PubChem CID: 1747691

CALCULATED PROPERTIES

• Acid pKa: 12.821746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38461885
• LogD (pH = 7.4): -0.38461637
• Log P: -0.38461488
• Molar Refractivity: 63.7177 cm^3
• Polarizability: 24.30641 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds