(4E)-3-(chloromethyl)-4-[(4-nitrophenyl)methylidene]-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36525
• Molecular Formular: C11H7ClN2O4
• Molecular Mass: 266.63728
• Monoisotopic Mass: 266.00943439
• SMILES: C\1(=C\c2ccc([N+](=O)[O-])cc2)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H7ClN2O4/c12-6-10-9(11(15)18-13-10)5-7-1-3-8(4-2-7)14(16)17/h1-5H,6H2/b9-5+
• InChIKey: VDJGVYWRCWGYEV-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-3-(chloromethyl)-4-[(4-nitrophenyl)methylidene]-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-3-(chloromethyl)-4-[(4-nitrophenyl)methylidene]-1,2-oxazol-5-one
• Synonyms: (4E)-3-(Chloromethyl)-4-(4-nitrobenzylidene)-isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027801
• PubChem SID: 160999832
• PubChem CID: 25220209

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1393342
• LogD (pH = 7.4): 3.1393347
• Log P: 3.1393347
• Molar Refractivity: 65.0927 cm^3
• Polarizability: 23.96333 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false