2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride

C18H18Cl3N3O3 — CID 120738607

IUPAC2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc([N+](=O)[O-])cc1Cl)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C18H17Cl2N3O3.ClH/c19-15-4-2-1-3-14(15)17-11-21-7-8-22(17)18(24)9-12-5-6-13(23(25)26)10-16(12)20;/h1-6,10,17,21H,7-9,11H2;1H
InChIKeyUHNIBZXNXCUBFT-UHFFFAOYSA-N
MW430.72 g/mol
LogP4.04
Rot. Bonds4

About 2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride

2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 120738607) has the molecular formula C18H18Cl3N3O3 and a molecular weight of 430.72 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID120738607
Molecular FormulaC18H18Cl3N3O3
Molecular Weight430.72 g/mol
Exact Mass429.04
IUPAC Name2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc([N+](=O)[O-])cc1Cl)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C18H17Cl2N3O3.ClH/c19-15-4-2-1-3-14(15)17-11-21-7-8-22(17)18(24)9-12-5-6-13(23(25)26)10-16(12)20;/h1-6,10,17,21H,7-9,11H2;1H
InChIKeyUHNIBZXNXCUBFT-UHFFFAOYSA-N
XLogP4.04
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.72
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471752
1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 120738455
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 120739908
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 120739165
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-thiophen-3-ylethanone;hydrochloride
CID 120739461
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
CID 120738581
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 120739166
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 120739225
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone;hydrochloride
CID 120738843
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2,5-difluorophenyl)propan-1-one;hydrochloride
CID 120739331
N-[4-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide;hydrochloride
CID 120739887
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;hydrochloride
CID 120739203

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride (CID 120738607) is 2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(Cc1ccc([N+](=O)[O-])cc1Cl)N1CCNCC1c1ccccc1Cl.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is UHNIBZXNXCUBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3.ClH/c19-15-4-2-1-3-14(15)17-11-21-7-8-22(17)18(24)9-12-5-6-13(23(25)26)10-16(12)20;/h1-6,10,17,21H,7-9,11H2;1H.
What are the key properties of 2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride?
2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 430.72 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120738607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).