6-bromo-2-chloro-N'-(pyridin-2-yl)quinoline-3-carbohydrazide

• ChemBase ID: 84249
• Molecular Formular: C15H10BrClN4O
• Molecular Mass: 377.6231
• Monoisotopic Mass: 375.97265064
• SMILES: n1c(c(cc2cc(ccc12)Br)C(=O)NNc1ccccn1)Cl
• Canonical SMILES: Brc1ccc2c(c1)cc(c(n2)Cl)C(=O)NNc1ccccn1
• InChI: InChI=1S/C15H10BrClN4O/c16-10-4-5-12-9(7-10)8-11(14(17)19-12)15(22)21-20-13-3-1-2-6-18-13/h1-8H,(H,18,20)(H,21,22)
• InChIKey: ONNZCTILIYSASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-N'-(pyridin-2-yl)quinoline-3-carbohydrazide
• IUPAC Traditional name: 6-bromo-2-chloro-N'-(pyridin-2-yl)quinoline-3-carbohydrazide
• Synonyms: N'3-(2-pyridyl)-6-bromo-2-chloroquinoline-3-carbohydrazide

Database IDs

• MDL Number: MFCD00207226
• PubChem SID: 162071365
• PubChem CID: 2781742

CALCULATED PROPERTIES

• Acid pKa: 11.847828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9409778
• LogD (pH = 7.4): 4.05186
• Log P: 4.0535035
• Molar Refractivity: 90.3838 cm^3
• Polarizability: 34.336124 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true