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

C11H11Cl3N4O3 — CID 28526793

IUPAC2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
SMILESO=C(N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3N4O3/c12-11(13,14)10(19)17-5-3-16(4-6-17)8-1-2-9(15-7-8)18(20)21/h1-2,7H,3-6H2
InChIKeyIADAJGQCUAJORU-UHFFFAOYSA-N
MW353.59 g/mol
LogP2.01
Rot. Bonds2

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

2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 28526793) has the molecular formula C11H11Cl3N4O3 and a molecular weight of 353.59 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
PubChem CID28526793
Molecular FormulaC11H11Cl3N4O3
Molecular Weight353.59 g/mol
Exact Mass351.99
IUPAC Name2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
SMILESO=C(N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3N4O3/c12-11(13,14)10(19)17-5-3-16(4-6-17)8-1-2-9(15-7-8)18(20)21/h1-2,7H,3-6H2
InChIKeyIADAJGQCUAJORU-UHFFFAOYSA-N
XLogP2.01
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.59
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526630
4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile
CID 154640970
methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate
CID 28526505
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
ethane;2-nitro-5-piperidin-1-ylpyridine
CID 142329897
6-(6-nitro-3-pyridinyl)-6-azaspiro[2.5]octane
CID 122520396
1-(6-nitro-3-pyridinyl)-4-(trifluoromethyl)piperidin-4-ol
CID 142494258
[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 47045156
2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
CID 79608617
methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
CID 47027590
1-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethane-1,2-dione
CID 154846936
3,3,5,5-tetradeuterio-1-(6-nitro-3-pyridinyl)piperazine
CID 162640866

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone (CID 28526793) is 2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone is O=C(N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is IADAJGQCUAJORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N4O3/c12-11(13,14)10(19)17-5-3-16(4-6-17)8-1-2-9(15-7-8)18(20)21/h1-2,7H,3-6H2.
What are the key properties of 2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone?
2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 353.59 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 28526793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).