(4E)-3-(chloromethyl)-4-(1H-pyrrol-2-ylmethylidene)-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36541
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: C\1(=C\c2[nH]ccc2)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1ccc[nH]1
• InChI: InChI=1S/C9H7ClN2O2/c10-5-8-7(9(13)14-12-8)4-6-2-1-3-11-6/h1-4,11H,5H2/b7-4+
• InChIKey: QXULIWKKJJSSJI-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-3-(chloromethyl)-4-(1H-pyrrol-2-ylmethylidene)-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-3-(chloromethyl)-4-(1H-pyrrol-2-ylmethylidene)-1,2-oxazol-5-one
• Synonyms: (4E)-3-(Chloromethyl)-4-(1H-pyrrol-2-ylmethylene)-isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027817
• PubChem SID: 160999848
• PubChem CID: 25220225

CALCULATED PROPERTIES

• Acid pKa: 16.561668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.199233
• LogD (pH = 7.4): 2.1992357
• Log P: 2.1992357
• Molar Refractivity: 52.4043 cm^3
• Polarizability: 19.73149 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false