3-(4,5-dichloro-1H-imidazol-1-yl)cyclohex-2-en-1-one

• ChemBase ID: 82639
• Molecular Formular: C9H8Cl2N2O
• Molecular Mass: 231.07862
• Monoisotopic Mass: 230.00136825
• SMILES: n1(C2=CC(=O)CCC2)c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1c(Cl)ncn1C1=CC(=O)CCC1
• InChI: InChI=1S/C9H8Cl2N2O/c10-8-9(11)13(5-12-8)6-2-1-3-7(14)4-6/h4-5H,1-3H2
• InChIKey: WFWXRGMIAZPZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dichloro-1H-imidazol-1-yl)cyclohex-2-en-1-one
• IUPAC Traditional name: 3-(4,5-dichloroimidazol-1-yl)cyclohex-2-en-1-one
• Synonyms: 3-(4,5-dichloro-1H-imidazol-1-yl)cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD00110636
• PubChem SID: 162069758
• PubChem CID: 2778874

CALCULATED PROPERTIES

• Acid pKa: 18.320536
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8684574
• LogD (pH = 7.4): 1.8692602
• Log P: 1.8692704
• Molar Refractivity: 57.7072 cm^3
• Polarizability: 21.340548 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true