(E)-N-{[3-nitro-4-(pyrrolidin-1-yl)phenyl]methylidene}hydroxylamine

• ChemBase ID: 233571
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c1([N+](=O)[O-])c(N2CCCC2)ccc(c1)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(c(c1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C11H13N3O3/c15-12-8-9-3-4-10(11(7-9)14(16)17)13-5-1-2-6-13/h3-4,7-8,15H,1-2,5-6H2/b12-8+
• InChIKey: MNAFCQXXESLFJC-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-nitro-4-(pyrrolidin-1-yl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3-nitro-4-(pyrrolidin-1-yl)phenyl]methylidene}hydroxylamine
• Synonyms: 3-nitro-4-pyrrolidin-1-ylbenzaldehyde oxime

Database IDs

• MDL Number: MFCD00758287
• PubChem SID: 164289481
• PubChem CID: 9625195

CALCULATED PROPERTIES

• Acid pKa: 8.117567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.147831
• LogD (pH = 7.4): 2.073231
• Log P: 2.1490536
• Molar Refractivity: 65.758 cm^3
• Polarizability: 23.263865 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.837

Product Information

• Purity: 95%