[(4-chlorophenyl)(cyclopropyl)methylidene][(4-nitrophenyl)methoxy]amine

• ChemBase ID: 85797
• Molecular Formular: C17H15ClN2O3
• Molecular Mass: 330.7656
• Monoisotopic Mass: 330.07712003
• SMILES: [N+](=O)(c1ccc(cc1)CO/N=C(\C1CC1)/c1ccc(cc1)Cl)[O-]
• Canonical SMILES: Clc1ccc(cc1)/C(=N/OCc1ccc(cc1)[N+](=O)[O-])/C1CC1
• InChI: InChI=1S/C17H15ClN2O3/c18-15-7-5-14(6-8-15)17(13-3-4-13)19-23-11-12-1-9-16(10-2-12)20(21)22/h1-2,5-10,13H,3-4,11H2
• InChIKey: LZLLLIXVUHWOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)(cyclopropyl)methylidene][(4-nitrophenyl)methoxy]amine
• IUPAC Traditional name: [(4-chlorophenyl)(cyclopropyl)methylidene][(4-nitrophenyl)methoxy]amine
• Synonyms: (4-chlorophenyl)(cyclopropyl)methanone O-(4-nitrobenzyl)oxime

Database IDs

• CAS Number: 94097-88-8
• MDL Number: MFCD00220856
• PubChem SID: 162072913
• PubChem CID: 5933802

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.966441
• LogD (pH = 7.4): 4.9666295
• Log P: 4.966632
• Molar Refractivity: 88.9061 cm^3
• Polarizability: 33.54708 Å^3
• Polar Surface Area: 67.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true