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

• ChemBase ID: 12250
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: N1(CCC(CC1)C#N)c1c(cccn1)[N+](=O)[O-]
• Canonical SMILES: N#CC1CCN(CC1)c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H12N4O2/c12-8-9-3-6-14(7-4-9)11-10(15(16)17)2-1-5-13-11/h1-2,5,9H,3-4,6-7H2
• InChIKey: UEXODVNTPRVAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitropyridin-2-yl)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-(3-nitropyridin-2-yl)piperidine-4-carbonitrile
• Synonyms: 1-(3-Nitropyridin-2-yl)piperidine-4-carbonitrile; 2-(4-Cyanopiperidin-1-yl)-3-nitropyridine

Database IDs

• CAS Number: 671191-99-4
• MDL Number: MFCD00106383
• PubChem SID: 160975557
• PubChem CID: 2806149

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5285629
• LogD (pH = 7.4): 1.5291115
• Log P: 1.5291185
• Molar Refractivity: 63.3291 cm^3
• Polarizability: 22.659058 Å^3
• Polar Surface Area: 85.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: Irritant/Harmful
• TSCA Listed: false