2-[(1E)-(hydroxyimino)methyl]-6-nitrophenol

• ChemBase ID: 251247
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: [N+](=O)(c1c(c(/C=N/O)ccc1)O)[O-]
• Canonical SMILES: O/N=C/c1cccc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c10-7-5(4-8-11)2-1-3-6(7)9(12)13/h1-4,10-11H/b8-4+
• InChIKey: MTLXRYAXTYRUHQ-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-(hydroxyimino)methyl]-6-nitrophenol
• IUPAC Traditional name: 2-[(1E)-(hydroxyimino)methyl]-6-nitrophenol
• Synonyms: 2-[(1E)-(hydroxyimino)methyl]-6-nitrophenol

Database IDs

• MDL Number: MFCD01070626
• PubChem SID: 164307157
• PubChem CID: 6017387

CALCULATED PROPERTIES

• Acid pKa: 5.5138097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0398841
• LogD (pH = 7.4): -0.49433258
• Log P: 1.3316468
• Molar Refractivity: 45.7693 cm^3
• Polarizability: 16.185022 Å^3
• Polar Surface Area: 98.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.603

Product Information

• Purity: 95%