2-(5-bromofuran-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 311228
• Molecular Formular: C11H7BrN2O
• Molecular Mass: 263.09008
• Monoisotopic Mass: 261.97417485
• SMILES: c1(nc2c([nH]1)cccc2)c1oc(cc1)Br
• Canonical SMILES: Brc1ccc(o1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H7BrN2O/c12-10-6-5-9(15-10)11-13-7-3-1-2-4-8(7)14-11/h1-6H,(H,13,14)
• InChIKey: MDASWRVQPNUUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromofuran-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(5-bromofuran-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(5-bromo-2-furyl)-1H-benzimidazole

Database IDs

• CAS Number: 18249-68-8
• MDL Number: MFCD00453108

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8032935
• LogD (pH = 7.4): 2.8126566
• Log P: 2.813629
• Molar Refractivity: 69.8658 cm^3
• Polarizability: 24.558758 Å^3
• Polar Surface Area: 41.82 Å^2