3-nitro-4-(piperazin-1-yl)benzamide

• ChemBase ID: 311695
• Molecular Formular: C11H14N4O3
• Molecular Mass: 250.25386
• Monoisotopic Mass: 250.10659033
• SMILES: c1([N+](=O)[O-])c(N2CCNCC2)ccc(c1)C(=O)N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCNCC1)C(=O)N
• InChI: InChI=1S/C11H14N4O3/c12-11(16)8-1-2-9(10(7-8)15(17)18)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2,(H2,12,16)
• InChIKey: RBCKMJVVNSKJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(piperazin-1-yl)benzamide
• IUPAC Traditional name: 3-nitro-4-(piperazin-1-yl)benzamide
• Synonyms: 3-nitro-4-piperazin-1-ylbenzamide

Database IDs

• CAS Number: 335210-46-3
• MDL Number: MFCD02577643

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.598414
• LogD (pH = 7.4): -1.0071
• Log P: 0.3359858
• Molar Refractivity: 66.6409 cm^3
• Polarizability: 24.39801 Å^3
• Polar Surface Area: 101.5 Å^2