1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone

C16H16N4O6 — CID 4964191

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1cccnc1[N+](=O)[O-])N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C16H16N4O6/c21-14(11-26-12-3-1-5-17-15(12)20(23)24)18-6-8-19(9-7-18)16(22)13-4-2-10-25-13/h1-5,10H,6-9,11H2
InChIKeyXEYYFBJKZGAUIO-UHFFFAOYSA-N
MW360.33 g/mol
LogP0.95
Rot. Bonds5

About 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 4964191) has the molecular formula C16H16N4O6 and a molecular weight of 360.33 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID4964191
Molecular FormulaC16H16N4O6
Molecular Weight360.33 g/mol
Exact Mass360.11
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1cccnc1[N+](=O)[O-])N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C16H16N4O6/c21-14(11-26-12-3-1-5-17-15(12)20(23)24)18-6-8-19(9-7-18)16(22)13-4-2-10-25-13/h1-5,10H,6-9,11H2
InChIKeyXEYYFBJKZGAUIO-UHFFFAOYSA-N
XLogP0.95
TPSA119.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 50.95
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

2-[4-(2-Furylcarbonyl)piperazino]nicotinonitrile
CID 2812129
5-nitro-N-(2-pyridyl)furan-2-carboxamide
CID 844036
N-{[4-(pyridin-2-yl)piperazin-1-yl]carbonothioyl}furan-2-carboxamide
CID 753444
Furan-2-yl-(2-pyridin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3232768
N-(furan-2-ylmethyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 4302929
N-(1-Furan-2-YL-ethyl)-2-(2-nitro-phenoxy)-N-pyridin-2-YL-acetamide
CID 5202460
N-[(5-methylfuran-2-yl)methyl]-2-(2-nitrophenoxy)-N-(pyridin-2-yl)acetamide
CID 16015835
N-[(5-methylfuran-2-yl)methyl]-2-(4-nitrophenoxy)-N-(pyridin-2-yl)acetamide
CID 16015837
Furan-2-yl-[4-(5-nitropyridin-2-yl)piperazin-1-yl]methanone
CID 2859767
N-(furan-2-ylmethyl)-2-(6-methyl-2-nitropyridin-3-yl)oxyacetamide
CID 4017755
N-(2-furylmethyl)-2-(2-nitrophenoxy)-N-(2-pyridyl)acetamide
CID 16015805
N-[2-(morpholin-4-yl)pyridin-3-yl]furan-2-carboxamide
CID 653844

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone (CID 4964191) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone is O=C(COc1cccnc1[N+](=O)[O-])N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is XEYYFBJKZGAUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6/c21-14(11-26-12-3-1-5-17-15(12)20(23)24)18-6-8-19(9-7-18)16(22)13-4-2-10-25-13/h1-5,10H,6-9,11H2.
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 360.33 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 4964191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).