(4E)-3-(chloromethyl)-4-[(6-methylpyridin-2-yl)methylidene]-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36553
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: C\1(=C\c2nc(ccc2)C)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1cccc(n1)C
• InChI: InChI=1S/C11H9ClN2O2/c1-7-3-2-4-8(13-7)5-9-10(6-12)14-16-11(9)15/h2-5H,6H2,1H3/b9-5+
• InChIKey: WUSQFNASQZRRHX-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-3-(chloromethyl)-4-[(6-methylpyridin-2-yl)methylidene]-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-3-(chloromethyl)-4-[(6-methylpyridin-2-yl)methylidene]-1,2-oxazol-5-one
• Synonyms: (4E)-3-(Chloromethyl)-4-[(6-methylpyridin-2-yl)-methylene]isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027830
• PubChem SID: 160999860
• PubChem CID: 25220238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.252225
• LogD (pH = 7.4): 2.3453786
• Log P: 2.3467093
• Molar Refractivity: 59.7555 cm^3
• Polarizability: 22.8699 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false