6-chloro-2-methyl-3-(4-nitrobenzoyl)imidazo[1,2-b]pyridazine

• ChemBase ID: 79056
• Molecular Formular: C14H9ClN4O3
• Molecular Mass: 316.69926
• Monoisotopic Mass: 316.03631785
• SMILES: n12c(c(C)nc1ccc(n2)Cl)C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc2n(n1)c(c(n2)C)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H9ClN4O3/c1-8-13(18-12(16-8)7-6-11(15)17-18)14(20)9-2-4-10(5-3-9)19(21)22/h2-7H,1H3
• InChIKey: KMINWQKIIKHZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-3-(4-nitrobenzoyl)imidazo[1,2-b]pyridazine
• IUPAC Traditional name: 6-chloro-2-methyl-3-(4-nitrobenzoyl)imidazo[1,2-b]pyridazine
• Synonyms: (6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)(4-nitrophenyl)methanone

Database IDs

• MDL Number: MFCD00117563
• PubChem SID: 162043819
• PubChem CID: 2774641

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.919861
• LogD (pH = 7.4): 2.9278007
• Log P: 2.927903
• Molar Refractivity: 92.0089 cm^3
• Polarizability: 29.717613 Å^3
• Polar Surface Area: 93.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true