N-[(2,4-dinitrophenyl)methylidene]hydroxylamine

• ChemBase ID: 88065
• Molecular Formular: C7H5N3O5
• Molecular Mass: 211.1317
• Monoisotopic Mass: 211.02292028
• SMILES: [N+](=O)(c1c(ccc(c1)[N+](=O)[O-])/C=N/O)[O-]
• Canonical SMILES: O/N=C/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O5/c11-8-4-5-1-2-6(9(12)13)3-7(5)10(14)15/h1-4,11H
• InChIKey: YVCGJBIQVLGPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dinitrophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(2,4-dinitrophenyl)methylidene]hydroxylamine
• Synonyms: 2,4-Dinitrobenzaldoxime

Database IDs

• MDL Number: MFCD01070627
• PubChem SID: 162075105
• PubChem CID: 9561258

CALCULATED PROPERTIES

• Acid pKa: 6.660468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5462933
• LogD (pH = 7.4): 0.77288663
• Log P: 1.5751963
• Molar Refractivity: 51.1131 cm^3
• Polarizability: 17.571423 Å^3
• Polar Surface Area: 124.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant