3-(3,5-dichlorophenyl)-1,5-bis(2H3)methyl-3-azabicyclo[3.1.0]hexane-2,4-dione

• ChemBase ID: 176965
• Molecular Formular: C13H11Cl2NO2
• Molecular Mass: 284.13794
• Monoisotopic Mass: 283.01668396
• SMILES: c1(cc(cc(c1)N1C(=O)C2(C(C1=O)(C2)C)C)Cl)Cl
• Canonical SMILES: O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C
• InChI: InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3
• InChIKey: QXJKBPAVAHBARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dichlorophenyl)-1,5-bis(^2H₃)methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• IUPAC Traditional name: 3-(3,5-dichlorophenyl)-1,5-bis(^2H₃)methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• Synonyms: 3-(3,5-Dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione-d6; 1,2-Dimethyl-N-(3,5-dichlorophenyl)cyclopropanedicarboximide-d6; Dicyclidine-d6; Kenolex-d6; Procilex-d6; Procymidone-d6; Procymidor-d6; Procymidox-d6; Salithiex-d6; Sialex-d6; Sumilex-d6; Sumisclex-d6; Procymidox-d6

Database IDs

• PubChem SID: 164232875
• PubChem CID: 71751795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.385959
• LogD (pH = 7.4): 3.385959
• Log P: 3.385959
• Molar Refractivity: 68.3131 cm^3
• Polarizability: 26.852684 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P755857

Systemic agricultural fungicide.

REFERENCES

• Ozer, N., et al.: J. Phytopathol., 158, 744 (2010)
• Schafer, R., et al.: Environ. Sci. Technol., 45, 1665 (2010)