2-[(1-bromonaphthalen-2-yl)oxy]-N'-hydroxyethanimidamide

• ChemBase ID: 74573
• Molecular Formular: C12H11BrN2O2
• Molecular Mass: 295.13194
• Monoisotopic Mass: 294.0003896
• SMILES: N(=C(\COc1ccc2c(c1Br)cccc2)/N)/O
• Canonical SMILES: O/N=C(/COc1ccc2c(c1Br)cccc2)\N
• InChI: InChI=1S/C12H11BrN2O2/c13-12-9-4-2-1-3-8(9)5-6-10(12)17-7-11(14)15-16/h1-6,16H,7H2,(H2,14,15)
• InChIKey: IILFGCHWLITFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-bromonaphthalen-2-yl)oxy]-N'-hydroxyethanimidamide
• IUPAC Traditional name: 2-[(1-bromonaphthalen-2-yl)oxy]-N'-hydroxyethanimidamide
• Synonyms: 2-[1-bromo(2-naphthyloxy)]-1-(hydroxyimino)ethylamine

Database IDs

• MDL Number: MFCD00245486
• PubChem SID: 162039492
• PubChem CID: 9580393

CALCULATED PROPERTIES

• Acid pKa: 8.9374485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3103955
• LogD (pH = 7.4): 2.2990549
• Log P: 2.311491
• Molar Refractivity: 68.4448 cm^3
• Polarizability: 27.47964 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true