5-(methoxymethyl)-2,3-dihydro-1,3,4-oxadiazol-2-one

• ChemBase ID: 237556
• Molecular Formular: C4H6N2O3
• Molecular Mass: 130.10204
• Monoisotopic Mass: 130.03784206
• SMILES: o1c(=O)[nH]nc1COC
• Canonical SMILES: COCc1n[nH]c(=O)o1
• InChI: InChI=1S/C4H6N2O3/c1-8-2-3-5-6-4(7)9-3/h2H2,1H3,(H,6,7)
• InChIKey: RMRQLWQHWAMKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-2,3-dihydro-1,3,4-oxadiazol-2-one
• IUPAC Traditional name: 5-(methoxymethyl)-3H-1,3,4-oxadiazol-2-one
• Synonyms: 5-(methoxymethyl)-2,3-dihydro-1,3,4-oxadiazol-2-one

Database IDs

• MDL Number: MFCD19557534
• PubChem SID: 164293466
• PubChem CID: 57636080

CALCULATED PROPERTIES

• Acid pKa: 6.736318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38832083
• LogD (pH = 7.4): -0.93216425
• Log P: -0.36668602
• Molar Refractivity: 27.6692 cm^3
• Polarizability: 10.889602 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.313

Product Information

• Purity: 95%