ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane

C16H28N4O3 — CID 142827395

IUPACethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
SMILESCC.CC(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1.CCC
InChIInChI=1S/C11H14N4O3.C3H8.C2H6/c1-9(16)13-5-7-14(8-6-13)11-10(15(17)18)3-2-4-12-11;1-3-2;1-2/h2-4H,5-8H2,1H3;3H2,1-2H3;1-2H3
InChIKeyWHGUNDIJAHMVJH-UHFFFAOYSA-N
MW324.43 g/mol
LogP3.10
Rot. Bonds2

About ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane

ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane (PubChem CID 142827395) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane.

Molecular Properties

Compound Nameethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
PubChem CID142827395
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Nameethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
SMILESCC.CC(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1.CCC
InChIInChI=1S/C11H14N4O3.C3H8.C2H6/c1-9(16)13-5-7-14(8-6-13)11-10(15(17)18)3-2-4-12-11;1-3-2;1-2/h2-4H,5-8H2,1H3;3H2,1-2H3;1-2H3
InChIKeyWHGUNDIJAHMVJH-UHFFFAOYSA-N
XLogP3.10
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[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
1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 9112318
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313
1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 83084840
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]acetic acid
CID 62823957
1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 26447870

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane?
The IUPAC name of ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane (CID 142827395) is ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane.
What is the SMILES notation for ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane?
The canonical SMILES for ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane is CC.CC(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1.CCC.
What is the InChIKey of ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane?
The InChIKey is WHGUNDIJAHMVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3.C3H8.C2H6/c1-9(16)13-5-7-14(8-6-13)11-10(15(17)18)3-2-4-12-11;1-3-2;1-2/h2-4H,5-8H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane?
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane has a molecular weight of 324.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane is sourced from PubChem (CID 142827395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).