2-chloro-1-[4-(5-nitropyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 78951
• Molecular Formular: C11H13ClN4O3
• Molecular Mass: 284.69892
• Monoisotopic Mass: 284.06761798
• SMILES: [N+](=O)(c1cnc(cc1)N1CCN(CC1)C(=O)CCl)[O-]
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13ClN4O3/c12-7-11(17)15-5-3-14(4-6-15)10-2-1-9(8-13-10)16(18)19/h1-2,8H,3-7H2
• InChIKey: SEYKHICAQJLAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(5-nitropyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(5-nitropyridin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-chloro-1-[4-(5-nitro-2-pyridyl)piperazino]ethan-1-one

Database IDs

• MDL Number: MFCD00117313
• PubChem SID: 162043714
• PubChem CID: 2774483

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.009228
• LogD (pH = 7.4): 1.0094143
• Log P: 1.0094167
• Molar Refractivity: 71.0424 cm^3
• Polarizability: 25.96204 Å^3
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true