2-(3,4-dichlorophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione

• ChemBase ID: 128312
• Molecular Formular: C9H6Cl2N2O3
• Molecular Mass: 261.06154
• Monoisotopic Mass: 259.97554742
• SMILES: Cn1c(=O)n(oc1=O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)n1oc(=O)n(c1=O)C
• InChI: InChI=1S/C9H6Cl2N2O3/c1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3
• InChIKey: LRUUNMYPIBZBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione
• IUPAC Traditional name: methazole
• Synonyms: Metazole; Oxydiazol; VCS 438; Paxilon; Probe; Methazole

Database IDs

• CAS Number: 20354-26-1
• PubChem SID: 162222620
• PubChem CID: 4690
• KEGG ID: C19123
• Wikipedia Title: Methazole

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7746284
• LogD (pH = 7.4): 2.7746284
• Log P: 2.7746284
• Molar Refractivity: 57.016 cm^3
• Polarizability: 22.227516 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true