2-[(hydroxyimino)methyl]-4-nitrophenol

• ChemBase ID: 79006
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: [N+](=O)(c1ccc(c(c1)/C=N/O)O)[O-]
• Canonical SMILES: O/N=C/c1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O4/c10-7-2-1-6(9(12)13)3-5(7)4-8-11/h1-4,10-11H
• InChIKey: DVBKBUGAIYQNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(hydroxyimino)methyl]-4-nitrophenol
• IUPAC Traditional name: 2-[(hydroxyimino)methyl]-4-nitrophenol
• Synonyms: 2-hydroxy-5-nitrobenzaldehyde oxime

Database IDs

• MDL Number: MFCD00593275
• PubChem SID: 162043769
• PubChem CID: 5355805

CALCULATED PROPERTIES

• Acid pKa: 5.7545967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1398431
• LogD (pH = 7.4): -0.40597472
• Log P: 1.3316468
• Molar Refractivity: 45.7693 cm^3
• Polarizability: 16.181833 Å^3
• Polar Surface Area: 98.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true