5-methyl-2,3-dihydro-1,3,4-oxadiazol-2-one

• ChemBase ID: 286888
• Molecular Formular: C3H4N2O2
• Molecular Mass: 100.07606
• Monoisotopic Mass: 100.02727738
• SMILES: Cc1n[nH]c(=O)o1
• Canonical SMILES: Cc1n[nH]c(=O)o1
• InChI: InChI=1S/C3H4N2O2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)
• InChIKey: NNXROHRFMWHXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3069-67-8
• MDL Number: MFCD15143213
• PubChem SID: 180672419
• PubChem CID: 5323974

CALCULATED PROPERTIES

• Acid pKa: 7.407274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1972954
• LogD (pH = 7.4): -0.4438113
• Log P: -0.19256447
• Molar Refractivity: 21.2158 cm^3
• Polarizability: 8.310403 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%