oxane-3-carboxamide

• ChemBase ID: 34343
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1COCC(C1)C(=O)N
• Canonical SMILES: NC(=O)C1CCCOC1
• InChI: InChI=1S/C6H11NO2/c7-6(8)5-2-1-3-9-4-5/h5H,1-4H2,(H2,7,8)
• InChIKey: KHDGSULFSVLOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-3-carboxamide
• IUPAC Traditional name: oxane-3-carboxamide
• Synonyms: Tetrahydro-2H-pyran-3-carboxamide

Database IDs

• MDL Number: MFCD12027052
• PubChem SID: 160997650
• PubChem CID: 22714381

CALCULATED PROPERTIES

• Acid pKa: 16.310001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4533751
• LogD (pH = 7.4): -0.45337507
• Log P: -0.45337507
• Molar Refractivity: 33.0626 cm^3
• Polarizability: 12.991205 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false