2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride

C12H16ClN3O3 — CID 119402554

IUPAC2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
SMILESCl.O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCNCC1
InChIInChI=1S/C12H15N3O3.ClH/c16-12(14-7-5-13-6-8-14)9-10-1-3-11(4-2-10)15(17)18;/h1-4,13H,5-9H2;1H
InChIKeyTZKNOZNJPSKRGQ-UHFFFAOYSA-N
MW285.73 g/mol
LogP0.99
Rot. Bonds3

About 2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride

2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride (PubChem CID 119402554) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
PubChem CID119402554
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
SMILESCl.O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCNCC1
InChIInChI=1S/C12H15N3O3.ClH/c16-12(14-7-5-13-6-8-14)9-10-1-3-11(4-2-10)15(17)18;/h1-4,13H,5-9H2;1H
InChIKeyTZKNOZNJPSKRGQ-UHFFFAOYSA-N
XLogP0.99
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 50.99
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-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119400810
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
1-(3-aminoazetidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 65245101
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride?
The IUPAC name of 2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride (CID 119402554) is 2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride is Cl.O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCNCC1.
What is the InChIKey of 2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride?
The InChIKey is TZKNOZNJPSKRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3.ClH/c16-12(14-7-5-13-6-8-14)9-10-1-3-11(4-2-10)15(17)18;/h1-4,13H,5-9H2;1H.
What are the key properties of 2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride?
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride has a molecular weight of 285.73 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride is sourced from PubChem (CID 119402554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).