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

C17H18N4O3 — CID 9112318

IUPAC1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C17H18N4O3/c1-13(22)14-4-6-15(7-5-14)19-9-11-20(12-10-19)17-16(21(23)24)3-2-8-18-17/h2-8H,9-12H2,1H3
InChIKeyJROSFRWXBNJGHJ-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.52
Rot. Bonds4

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

1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 9112318) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
PubChem CID9112318
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C17H18N4O3/c1-13(22)14-4-6-15(7-5-14)19-9-11-20(12-10-19)17-16(21(23)24)3-2-8-18-17/h2-8H,9-12H2,1H3
InChIKeyJROSFRWXBNJGHJ-UHFFFAOYSA-N
XLogP2.52
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.52
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

1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 26447870
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone
CID 9112317
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone
CID 2960342
N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142671637
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
CID 142827420
2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61260513
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 20763897
2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 60677904
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone (CID 9112318) is 1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is JROSFRWXBNJGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-13(22)14-4-6-15(7-5-14)19-9-11-20(12-10-19)17-16(21(23)24)3-2-8-18-17/h2-8H,9-12H2,1H3.
What are the key properties of 1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 326.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 9112318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).