3-methyl-1-(4-nitrophenyl)piperazine hydrochloride

• ChemBase ID: 22001
• Molecular Formular: C11H16ClN3O2
• Molecular Mass: 257.71664
• Monoisotopic Mass: 257.09310445
• SMILES: c1c(ccc(c1)N1CC(NCC1)C)[N+](=O)[O-].Cl
• Canonical SMILES: CC1NCCN(C1)c1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C11H15N3O2.ClH/c1-9-8-13(7-6-12-9)10-2-4-11(5-3-10)14(15)16;/h2-5,9,12H,6-8H2,1H3;1H
• InChIKey: FCABYDMTKDIPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4-nitrophenyl)piperazine hydrochloride
• IUPAC Traditional name: 3-methyl-1-(4-nitrophenyl)piperazine hydrochloride
• Synonyms: 3-Methyl-1-(4-nitrophenyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD00545967
• PubChem SID: 160985308
• PubChem CID: 44118327

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1181272
• LogD (pH = 7.4): 0.37964806
• Log P: 1.9019206
• Molar Refractivity: 62.9855 cm^3
• Polarizability: 23.337118 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false