2,5-dichloro-N-phenylpyridine-3-carboxamide

• ChemBase ID: 86836
• Molecular Formular: C12H8Cl2N2O
• Molecular Mass: 267.11072
• Monoisotopic Mass: 266.00136825
• SMILES: n1c(c(cc(c1)Cl)C(=O)Nc1ccccc1)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(=O)Nc1ccccc1)Cl
• InChI: InChI=1S/C12H8Cl2N2O/c13-8-6-10(11(14)15-7-8)12(17)16-9-4-2-1-3-5-9/h1-7H,(H,16,17)
• InChIKey: RUOMZXMBJGMSIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-phenylpyridine-3-carboxamide
• IUPAC Traditional name: 2,5-dichloro-N-phenylpyridine-3-carboxamide
• Synonyms: N3-phenyl-2,5-dichloronicotinamide

Database IDs

• MDL Number: MFCD00833273
• PubChem SID: 162073952
• PubChem CID: 4229172

CALCULATED PROPERTIES

• Acid pKa: 11.073749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2757237
• LogD (pH = 7.4): 3.2756371
• Log P: 3.2757246
• Molar Refractivity: 70.1055 cm^3
• Polarizability: 25.908052 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true