1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone

C14H18N4O5 — CID 118252984

IUPAC1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(OC3COC3)n2)CC1
InChIInChI=1S/C14H18N4O5/c1-10(19)16-4-6-17(7-5-16)13-3-2-12(18(20)21)14(15-13)23-11-8-22-9-11/h2-3,11H,4-9H2,1H3
InChIKeyNEMINWVBLMRIBB-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.44
Rot. Bonds4

About 1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 118252984) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID118252984
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(OC3COC3)n2)CC1
InChIInChI=1S/C14H18N4O5/c1-10(19)16-4-6-17(7-5-16)13-3-2-12(18(20)21)14(15-13)23-11-8-22-9-11/h2-3,11H,4-9H2,1H3
InChIKeyNEMINWVBLMRIBB-UHFFFAOYSA-N
XLogP0.44
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]acetamide
CID 129239766
[6-(4-Methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate
CID 68696436
1-[4-[5-Amino-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]piperazin-1-yl]ethanone
CID 118253022
N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitropyridin-3-yl]prop-2-enamide
CID 130206028
N'-[6-(2,2-difluoroethoxy)-5-nitropyridin-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 130206217
N,N-dimethyl-2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]acetamide
CID 141419191
N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethane-1,2-diamine
CID 141419201
N-[2-[[5-amino-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]-methylamino]ethyl]-N-methylacetamide
CID 141419207
N,N-dimethyl-1-[5-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]piperidin-4-amine
CID 141419210
1-Methyl-4-[5-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]piperazine
CID 141419213
2-(dimethylamino)-N-[5-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]acetamide
CID 141419218
N-methyl-N-[2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]amino]ethyl]acetamide
CID 141419226

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone (CID 118252984) is 1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(OC3COC3)n2)CC1.
What is the InChIKey of 1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is NEMINWVBLMRIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5/c1-10(19)16-4-6-17(7-5-16)13-3-2-12(18(20)21)14(15-13)23-11-8-22-9-11/h2-3,11H,4-9H2,1H3.
What are the key properties of 1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 322.32 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-nitro-6-(oxetan-3-yloxy)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118252984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).