3-bromo-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase ID: 310119
• Molecular Formular: C6H4BrN3O
• Molecular Mass: 214.01946
• Monoisotopic Mass: 212.95377376
• SMILES: n12c(ncc1Br)c(=O)[nH]cc2
• Canonical SMILES: O=c1[nH]ccn2c1ncc2Br
• InChI: InChI=1S/C6H4BrN3O/c7-4-3-9-5-6(11)8-1-2-10(4)5/h1-3H,(H,8,11)
• InChIKey: QNGLWOVRZODNTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC Traditional name: 3-bromo-7H-imidazo[1,2-a]pyrazin-8-one
• Synonyms: 3-bromoimidazo[1,2-a]pyrazin-8(7H)-one

Database IDs

• MDL Number: MFCD22395500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18616036
• LogD (pH = 7.4): 0.18612024
• Log P: 0.1861611
• Molar Refractivity: 42.1752 cm^3
• Polarizability: 15.889911 Å^3
• Polar Surface Area: 46.92 Å^2