(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl 2,6-difluorobenzoate

• ChemBase ID: 96178
• Molecular Formular: C12H6Cl2F2N2O3
• Molecular Mass: 335.0904464
• Monoisotopic Mass: 333.97235386
• SMILES: n1(c(=O)c(c(Cl)cn1)Cl)COC(=O)c1c(cccc1F)F
• Canonical SMILES: O=C(c1c(F)cccc1F)OCn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C12H6Cl2F2N2O3/c13-6-4-17-18(11(19)10(6)14)5-21-12(20)9-7(15)2-1-3-8(9)16/h1-4H,5H2
• InChIKey: BTLBOHNTJOYMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl 2,6-difluorobenzoate
• IUPAC Traditional name: (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2,6-difluorobenzoate
• Synonyms: (4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl 2,6-difluorobenzoate

Database IDs

• MDL Number: MFCD00277720
• PubChem SID: 162082827
• PubChem CID: 2781087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1929772
• LogD (pH = 7.4): 3.1929772
• Log P: 3.1929772
• Molar Refractivity: 71.7968 cm^3
• Polarizability: 26.593832 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true