4-methyl-2-oxo-2H-pyran-6-carboxamide

• ChemBase ID: 101935
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(oc(=O)cc(c1)C)C(=O)N
• Canonical SMILES: Cc1cc(=O)oc(c1)C(=O)N
• InChI: InChI=1S/C7H7NO3/c1-4-2-5(7(8)10)11-6(9)3-4/h2-3H,1H3,(H2,8,10)
• InChIKey: SQXXTYYQNVMMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-pyran-6-carboxamide
• IUPAC Traditional name: 4-methyl-6-oxopyran-2-carboxamide
• Synonyms: 4-methyl-2-oxo-2H-pyran-6-carboxamide

Database IDs

• CAS Number: 254982-62-2
• MDL Number: MFCD01764725
• PubChem SID: 162088022
• PubChem CID: 2739570

CALCULATED PROPERTIES

• Acid pKa: 15.109265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18993272
• LogD (pH = 7.4): -0.18993233
• Log P: -0.18993233
• Molar Refractivity: 39.505 cm^3
• Polarizability: 14.453401 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%