N-(4-nitrophenyl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 254002
• Molecular Formular: C11H12N4O4
• Molecular Mass: 264.23738
• Monoisotopic Mass: 264.08585488
• SMILES: C(=O)(N1CC(=O)NCC1)Nc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N4O4/c16-10-7-14(6-5-12-10)11(17)13-8-1-3-9(4-2-8)15(18)19/h1-4H,5-7H2,(H,12,16)(H,13,17)
• InChIKey: ZSWBQGORUFNNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-nitrophenyl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(4-nitrophenyl)-3-oxopiperazine-1-carboxamide
• Synonyms: N-(4-nitrophenyl)-3-oxopiperazine-1-carboxamide

Database IDs

• MDL Number: MFCD09403628
• PubChem SID: 164309912
• PubChem CID: 25323830

CALCULATED PROPERTIES

• Acid pKa: 12.500317
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.012061254
• LogD (pH = 7.4): -0.012064453
• Log P: -0.012061212
• Molar Refractivity: 67.5503 cm^3
• Polarizability: 24.363943 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%