1-(3-nitropyridin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 22077
• Molecular Formular: C11H14N4O3
• Molecular Mass: 250.25386
• Monoisotopic Mass: 250.10659033
• SMILES: N1(CCC(CC1)C(=O)N)c1c(cccn1)[N+](=O)[O-]
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H14N4O3/c12-10(16)8-3-6-14(7-4-8)11-9(15(17)18)2-1-5-13-11/h1-2,5,8H,3-4,6-7H2,(H2,12,16)
• InChIKey: IUCLFDYHPORJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitropyridin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(3-nitropyridin-2-yl)piperidine-4-carboxamide
• Synonyms: 1-(3-Nitropyridin-2-yl)piperidine-4-carboxamide; 2-(4-Carbamoylpiperidin-1-yl)-3-nitropyridine; 4-Carbamoyl-1-(3-nitropyridin-2-yl)piperidine

Database IDs

• CAS Number: 668462-40-6
• MDL Number: MFCD00102980
• PubChem SID: 160985384
• PubChem CID: 2805612

CALCULATED PROPERTIES

• Acid pKa: 15.199329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66367054
• LogD (pH = 7.4): 0.66422
• Log P: 0.664227
• Molar Refractivity: 66.172 cm^3
• Polarizability: 24.058556 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C

Safety Information

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