5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2,1,3-benzoxadiazole

• ChemBase ID: 82962
• Molecular Formular: C10H6Cl2N4O
• Molecular Mass: 269.08684
• Monoisotopic Mass: 267.99186619
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1cc2nonc2cc1
• Canonical SMILES: Clc1ncn(c1Cl)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C10H6Cl2N4O/c11-9-10(12)16(5-13-9)4-6-1-2-7-8(3-6)15-17-14-7/h1-3,5H,4H2
• InChIKey: OABYUBKTDSNQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-[(4,5-dichloroimidazol-1-yl)methyl]-2,1,3-benzoxadiazole
• Synonyms: 5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2,1,3-benzoxadiazole

Database IDs

• MDL Number: MFCD00662183
• PubChem SID: 162070081
• PubChem CID: 2779366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2947195
• LogD (pH = 7.4): 2.2962058
• Log P: 2.2962248
• Molar Refractivity: 65.2709 cm^3
• Polarizability: 25.089949 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true