2-oxo-N-(propan-2-yl)-2H-chromene-3-carboxamide

• ChemBase ID: 189774
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C13H13NO3/c1-8(2)14-12(15)10-7-9-5-3-4-6-11(9)17-13(10)16/h3-8H,1-2H3,(H,14,15)
• InChIKey: DYFRHCOMCPYXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-(propan-2-yl)-2H-chromene-3-carboxamide
• IUPAC Traditional name: N-isopropyl-2-oxochromene-3-carboxamide

Database IDs

• PubChem SID: 164245684
• PubChem CID: 682187

CALCULATED PROPERTIES

• Acid pKa: 14.730157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5607188
• LogD (pH = 7.4): 1.5607191
• Log P: 1.5607191
• Molar Refractivity: 63.5092 cm^3
• Polarizability: 24.277971 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds