N-(2-carbamoylphenyl)-2-chloropyridine-3-carboxamide

• ChemBase ID: 13617
• Molecular Formular: C13H10ClN3O2
• Molecular Mass: 275.6904
• Monoisotopic Mass: 275.04615426
• SMILES: c1cnc(c(c1)C(=O)Nc1c(cccc1)C(=O)N)Cl
• Canonical SMILES: NC(=O)c1ccccc1NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C13H10ClN3O2/c14-11-9(5-3-7-16-11)13(19)17-10-6-2-1-4-8(10)12(15)18/h1-7H,(H2,15,18)(H,17,19)
• InChIKey: RNQZTQCLZSVCJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-carbamoylphenyl)-2-chloropyridine-3-carboxamide
• IUPAC Traditional name: N-(2-carbamoylphenyl)-2-chloropyridine-3-carboxamide
• Synonyms: N-(2-Carbamoyl-phenyl)-2-chloro-nicotinamide

Database IDs

• MDL Number: MFCD03376509
• PubChem SID: 160976924
• PubChem CID: 753300

CALCULATED PROPERTIES

• Acid pKa: 9.64719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1722898
• LogD (pH = 7.4): 2.1699917
• Log P: 2.1723204
• Molar Refractivity: 74.3791 cm^3
• Polarizability: 26.869947 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false