7-hydroxy-2-oxo-2H-chromene-3-carboxamide

• ChemBase ID: 14040
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: c12c(cc(c(=O)o1)C(=O)N)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2)C(=O)N
• InChI: InChI=1S/C10H7NO4/c11-9(13)7-3-5-1-2-6(12)4-8(5)15-10(7)14/h1-4,12H,(H2,11,13)
• InChIKey: NSZLQUPVYNFBHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-oxo-2H-chromene-3-carboxamide
• IUPAC Traditional name: 7-hydroxy-2-oxochromene-3-carboxamide
• Synonyms: 7-Hydroxy-2-oxo-2H-chromene-3-carboxylic acid amide

Database IDs

• MDL Number: MFCD00488495
• PubChem SID: 160977347
• PubChem CID: 5405787

CALCULATED PROPERTIES

• Acid pKa: 7.6951904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25735047
• LogD (pH = 7.4): 0.08345344
• Log P: 0.26009476
• Molar Refractivity: 51.426 cm^3
• Polarizability: 19.422392 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false