2-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetamide

• ChemBase ID: 188025
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=O)OC(c2c1cccc2)CC(=O)N
• Canonical SMILES: NC(=O)CC1OC(=O)c2c1cccc2
• InChI: InChI=1S/C10H9NO3/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-4,8H,5H2,(H2,11,12)
• InChIKey: CANMJMSLLJKLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)acetamide
• IUPAC Traditional name: 2-(3-oxo-1H-2-benzofuran-1-yl)acetamide

Database IDs

• PubChem SID: 164243935
• PubChem CID: 4360266

CALCULATED PROPERTIES

• Acid pKa: 14.56543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49577057
• LogD (pH = 7.4): 0.49577057
• Log P: 0.49577057
• Molar Refractivity: 48.9143 cm^3
• Polarizability: 18.938738 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds