2-chloro-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251488
• Molecular Formular: C12H13Cl2N3O3
• Molecular Mass: 318.15592
• Monoisotopic Mass: 317.03339665
• SMILES: c1([N+](=O)[O-])c(N2CCN(C(=O)CCl)CC2)ccc(c1)Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H13Cl2N3O3/c13-8-12(18)16-5-3-15(4-6-16)10-2-1-9(14)7-11(10)17(19)20/h1-2,7H,3-6,8H2
• InChIKey: IKPANAFNJMZRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(4-chloro-2-nitrophenyl)piperazine

Database IDs

• MDL Number: MFCD08729192
• PubChem SID: 164307398
• PubChem CID: 16226878

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.236676
• LogD (pH = 7.4): 2.2366762
• Log P: 2.2366762
• Molar Refractivity: 77.6906 cm^3
• Polarizability: 28.738657 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%