(E)-N-{[4-(morpholin-4-yl)-3-nitrophenyl]methylidene}hydroxylamine

• ChemBase ID: 233570
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: c1([N+](=O)[O-])c(N2CCOCC2)ccc(c1)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(c(c1)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H13N3O4/c15-12-8-9-1-2-10(11(7-9)14(16)17)13-3-5-18-6-4-13/h1-2,7-8,15H,3-6H2/b12-8+
• InChIKey: MEVRRKYKPCBYHM-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[4-(morpholin-4-yl)-3-nitrophenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[4-(morpholin-4-yl)-3-nitrophenyl]methylidene}hydroxylamine
• Synonyms: 4-morpholin-4-yl-3-nitrobenzaldehyde oxime

Database IDs

• MDL Number: MFCD00758288
• PubChem SID: 164289480
• PubChem CID: 9600470

CALCULATED PROPERTIES

• Acid pKa: 8.047036
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5233766
• LogD (pH = 7.4): 1.4368521
• Log P: 1.5247556
• Molar Refractivity: 67.2915 cm^3
• Polarizability: 24.00374 Å^3
• Polar Surface Area: 90.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.858

Product Information

• Purity: 95%