1-(3-nitrobenzoyl)piperazine

• ChemBase ID: 78449
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: N1(C(=O)c2cc(ccc2)[N+](=O)[O-])CCNCC1
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])N1CCNCC1
• InChI: InChI=1S/C11H13N3O3/c15-11(13-6-4-12-5-7-13)9-2-1-3-10(8-9)14(16)17/h1-3,8,12H,4-7H2
• InChIKey: RTCPOEOGSICKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrobenzoyl)piperazine
• IUPAC Traditional name: 1-(3-nitrobenzoyl)piperazine
• Synonyms: 1-[(3-nitrophenyl)carbonyl]piperazine; (3-Nitrophenyl)(piperazin-1-yl)methanone; 1-(3-Nitrobenzoyl)piperazine 98%

Database IDs

• CAS Number: 341529-34-8
• MDL Number: MFCD04116576
• PubChem SID: 162043216
• PubChem CID: 2760217

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5987172
• LogD (pH = 7.4): 0.11517297
• Log P: 0.6752941
• Molar Refractivity: 63.0099 cm^3
• Polarizability: 23.235035 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.663

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%