2-(chloromethyl)-5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazole

• ChemBase ID: 312282
• Molecular Formular: C9H10ClN3O
• Molecular Mass: 211.6482
• Monoisotopic Mass: 211.05123964
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CCl
• Canonical SMILES: Cn1c(ccc1C)c1nnc(o1)CCl
• InChI: InChI=1S/C9H10ClN3O/c1-6-3-4-7(13(6)2)9-12-11-8(5-10)14-9/h3-4H,5H2,1-2H3
• InChIKey: HMGDDAIFZHFGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole
• Synonyms: 2-(chloromethyl)-5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazole

Database IDs

• CAS Number: 696604-68-9
• MDL Number: MFCD05854525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.062987
• LogD (pH = 7.4): 1.062987
• Log P: 1.062987
• Molar Refractivity: 65.9618 cm^3
• Polarizability: 20.651083 Å^3
• Polar Surface Area: 43.85 Å^2