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

• ChemBase ID: 84650
• Molecular Formular: C12H8Cl2N2O3
• Molecular Mass: 299.10952
• Monoisotopic Mass: 297.99119749
• SMILES: n1(c(=O)c(c(Cl)cn1)Cl)COC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OCn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C12H8Cl2N2O3/c13-9-6-15-16(11(17)10(9)14)7-19-12(18)8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: SYHURWPUFKPNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00239020
• PubChem SID: 162071766
• PubChem CID: 2782332

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9075735
• LogD (pH = 7.4): 2.9075735
• Log P: 2.9075735
• Molar Refractivity: 71.364 cm^3
• Polarizability: 26.924667 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true