N-(2-oxo-2H-chromen-5-yl)acetamide

• ChemBase ID: 108505
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: CC(=O)Nc1cccc2c1ccc(=O)o2
• Canonical SMILES: CC(=O)Nc1cccc2c1ccc(=O)o2
• InChI: InChI=1S/C11H9NO3/c1-7(13)12-9-3-2-4-10-8(9)5-6-11(14)15-10/h2-6H,1H3,(H,12,13)
• InChIKey: GAMDILRHUYVYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-2H-chromen-5-yl)acetamide
• IUPAC Traditional name: N-(2-oxochromen-5-yl)acetamide
• Synonyms: α-ACETAMINOCINNAMIC LACTONE

Database IDs

• CAS Number: 99972-56-2
• PubChem SID: 162088905
• PubChem CID: 25021202

CALCULATED PROPERTIES

• Acid pKa: 13.465431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.02107
• LogD (pH = 7.4): 1.0210696
• Log P: 1.02107
• Molar Refractivity: 56.4116 cm^3
• Polarizability: 20.59573 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207618

MP Biomedicals Rare Chemical collection