1-(5-nitropyridin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 22067
• Molecular Formular: C11H14N4O3
• Molecular Mass: 250.25386
• Monoisotopic Mass: 250.10659033
• SMILES: c1(cnc(cc1)N1CCC(CC1)C(=O)N)[N+](=O)[O-]
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N4O3/c12-11(16)8-3-5-14(6-4-8)10-2-1-9(7-13-10)15(17)18/h1-2,7-8H,3-6H2,(H2,12,16)
• InChIKey: BPQPTXRLVFYMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitropyridin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(5-nitropyridin-2-yl)piperidine-4-carboxamide
• Synonyms: 1-(5-Nitropyridin-2-yl)piperidine-4-carboxamide; 2-(4-Carbamoylpiperidin-1-yl)-4-nitropyridine; 4-Carbamoyl-1-(4-nitropyridin-2-yl)piperidine

Database IDs

• CAS Number: 752944-99-3
• MDL Number: MFCD07021575
• PubChem SID: 160985374
• PubChem CID: 3165136

CALCULATED PROPERTIES

• Acid pKa: 15.369522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.664027
• LogD (pH = 7.4): 0.6642245
• Log P: 0.664227
• Molar Refractivity: 66.172 cm^3
• Polarizability: 24.05612 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-218°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false