1-(4-nitrobenzoyl)piperazine hydrochloride

• ChemBase ID: 278089
• Molecular Formular: C11H14ClN3O3
• Molecular Mass: 271.70016
• Monoisotopic Mass: 271.072369
• SMILES: [N+](=O)(c1ccc(C(=O)N2CCNCC2)cc1)[O-].Cl
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])N1CCNCC1.Cl
• InChI: InChI=1S/C11H13N3O3.ClH/c15-11(13-7-5-12-6-8-13)9-1-3-10(4-2-9)14(16)17;/h1-4,12H,5-8H2;1H
• InChIKey: OGDUQVWZTNSTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(4-nitrobenzoyl)piperazine hydrochloride
• Synonyms: 1-[(4-nitrophenyl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD00168282
• PubChem SID: 164333999
• PubChem CID: 49793484

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5987172
• LogD (pH = 7.4): 0.11517296
• Log P: 0.6752941
• Molar Refractivity: 63.0099 cm^3
• Polarizability: 23.235334 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 0.663

Product Information

• Purity: 95%