1-(3-nitropyridin-2-yl)piperidin-4-one

• ChemBase ID: 41030
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: c1ccnc(c1[N+](=O)[O-])N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O3/c14-8-3-6-12(7-4-8)10-9(13(15)16)2-1-5-11-10/h1-2,5H,3-4,6-7H2
• InChIKey: BOBGISYVOBYUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitropyridin-2-yl)piperidin-4-one
• IUPAC Traditional name: 1-(3-nitropyridin-2-yl)piperidin-4-one
• Synonyms: 1-(3-Nitro-2-pyridinyl)tetrahydro-4(1H)-pyridinone

Database IDs

• MDL Number: MFCD00231510
• PubChem SID: 162045793
• PubChem CID: 3510540

CALCULATED PROPERTIES

• Acid pKa: 18.359085
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3805519
• LogD (pH = 7.4): 1.3810164
• Log P: 1.3810223
• Molar Refractivity: 58.4433 cm^3
• Polarizability: 21.07273 Å^3
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 173 °C; 170-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%