2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone

C17H17ClN4O4 — CID 28526630

IUPAC2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C17H17ClN4O4/c18-13-1-4-15(5-2-13)26-12-17(23)21-9-7-20(8-10-21)14-3-6-16(19-11-14)22(24)25/h1-6,11H,7-10,12H2
InChIKeyKXIKOXIFJKLOKS-UHFFFAOYSA-N
MW376.80 g/mol
LogP2.37
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 28526630) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
PubChem CID28526630
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC Name2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C17H17ClN4O4/c18-13-1-4-15(5-2-13)26-12-17(23)21-9-7-20(8-10-21)14-3-6-16(19-11-14)22(24)25/h1-6,11H,7-10,12H2
InChIKeyKXIKOXIFJKLOKS-UHFFFAOYSA-N
XLogP2.37
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate
CID 28526505
2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526793
2-(4-chlorophenoxy)-1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]ethanone
CID 110643390
2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 110363806
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642459
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione
CID 47035344
methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
CID 47027590
2-(4-chlorophenoxy)-1-[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122279224
2-(4-chlorophenoxy)-1-[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethanone
CID 52998844

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone (CID 28526630) is 2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is KXIKOXIFJKLOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4/c18-13-1-4-15(5-2-13)26-12-17(23)21-9-7-20(8-10-21)14-3-6-16(19-11-14)22(24)25/h1-6,11H,7-10,12H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 376.80 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 28526630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).