3-[dichloro(2H3)phenyl]-2,4-dioxo-N-(propan-2-yl)(2H2)imidazolidine-1-carboxamide

• ChemBase ID: 171734
• Molecular Formular: C13H13Cl2N3O3
• Molecular Mass: 330.16662
• Monoisotopic Mass: 329.03339665
• SMILES: C1(=O)CN(C(=O)N1c1cc(cc(c1)Cl)Cl)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C
• InChI: InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)
• InChIKey: ONUFESLQCSAYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[dichloro(^2H₃)phenyl]-2,4-dioxo-N-(propan-2-yl)(^2H₂)imidazolidine-1-carboxamide
• IUPAC Traditional name: 3-[dichloro(^2H₃)phenyl]-N-isopropyl-2,4-dioxo(^2H₂)imidazolidine-1-carboxamide
• Synonyms: 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide-d5; Chipco 26019-d5; Glycophen-d5; Glycophene-d5; Iprodial-d5; Kidan-d5; Promidione-d5; RP-26019-d5; ROP-500F-d5; Rovral-d5; Verisan-d5; Xiuan-d5; Iprodione-d5

Database IDs

• PubChem SID: 164227644
• PubChem CID: 46781984

CALCULATED PROPERTIES

• Acid pKa: 12.687977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2916253
• LogD (pH = 7.4): 2.2916229
• Log P: 2.2916253
• Molar Refractivity: 77.6367 cm^3
• Polarizability: 30.023243 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water,
• Apperance: Off-White Solid
• Melting Point: 131-133°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I745002

Labelled Iprodione. Fungicide.

REFERENCES

• Lacroix, L., et al.: Phytiatr.-Phytopharm., 23, 165 (1974)
• Brenneman, T.B., et al.: Plant Dis., 71, 546 (1974)