2-chloro-N-(5-chloro-2-nitrophenyl)pyridine-3-carboxamide

• ChemBase ID: 86865
• Molecular Formular: C12H7Cl2N3O3
• Molecular Mass: 312.10828
• Monoisotopic Mass: 310.98644646
• SMILES: [N+](=O)(c1c(cc(cc1)Cl)NC(=O)c1cccnc1Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1cccnc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H7Cl2N3O3/c13-7-3-4-10(17(19)20)9(6-7)16-12(18)8-2-1-5-15-11(8)14/h1-6H,(H,16,18)
• InChIKey: MKXRQRLNQUUVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-chloro-2-nitrophenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(5-chloro-2-nitrophenyl)pyridine-3-carboxamide
• Synonyms: 2-chloro-N-(5-chloro-2-nitrophenyl)nicotinamide

Database IDs

• MDL Number: MFCD02090541
• PubChem SID: 162073981
• PubChem CID: 2800548

CALCULATED PROPERTIES

• Acid pKa: 7.0044675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2029998
• LogD (pH = 7.4): 2.7240765
• Log P: 3.215709
• Molar Refractivity: 77.4302 cm^3
• Polarizability: 27.898058 Å^3
• Polar Surface Area: 87.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true