(4E)-3-(chloromethyl)-4-[(1-methyl-1H-pyrrol-2-yl)methylidene]-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36550
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: C\1(=C\c2n(ccc2)C)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1cccn1C
• InChI: InChI=1S/C10H9ClN2O2/c1-13-4-2-3-7(13)5-8-9(6-11)12-15-10(8)14/h2-5H,6H2,1H3/b8-5+
• InChIKey: NDIOEJYJTBMNMK-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027826
• PubChem SID: 160999857
• PubChem CID: 25220234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4229085
• LogD (pH = 7.4): 2.4229116
• Log P: 2.422912
• Molar Refractivity: 57.301 cm^3
• Polarizability: 21.48061 Å^3
• Polar Surface Area: 43.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false