(E)-N-(quinoxalin-2-ylmethylidene)hydroxylamine

• ChemBase ID: 122249
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: n1c(/C=N/O)cnc2c1cccc2
• Canonical SMILES: O/N=C/c1cnc2c(n1)cccc2
• InChI: InChI=1S/C9H7N3O/c13-11-6-7-5-10-8-3-1-2-4-9(8)12-7/h1-6,13H/b11-6+
• InChIKey: HVEUVILQUUKSFP-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(quinoxalin-2-ylmethylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(quinoxalin-2-ylmethylidene)hydroxylamine
• Synonyms: (E)-quinoxaline-2-carbaldehyde oxime

Database IDs

• PubChem SID: 162216602
• PubChem CID: 6099366

CALCULATED PROPERTIES

• Acid pKa: 8.500637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6951461
• LogD (pH = 7.4): 1.6625948
• Log P: 1.6956036
• Molar Refractivity: 47.4709 cm^3
• Polarizability: 19.312386 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true