3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one

C13H16FN3O4 — CID 104831742

IUPAC3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCOc1c(F)cccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C13H16FN3O4/c14-10-2-1-3-11(17(19)20)13(10)21-9-4-12(18)16-7-5-15-6-8-16/h1-3,15H,4-9H2
InChIKeyNGYRBHKIPNRIHT-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.93
Rot. Bonds5

About 3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one

3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one (PubChem CID 104831742) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
PubChem CID104831742
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCOc1c(F)cccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C13H16FN3O4/c14-10-2-1-3-11(17(19)20)13(10)21-9-4-12(18)16-7-5-15-6-8-16/h1-3,15H,4-9H2
InChIKeyNGYRBHKIPNRIHT-UHFFFAOYSA-N
XLogP0.93
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
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

3-(5-fluoro-2-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 62544403
2-(2,6-difluorophenoxy)-1-piperazin-1-ylethanone
CID 81268372
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230
3-(2,6-dimethoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39288381
3-(4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 39256403
2-but-3-ynoxy-1-fluoro-3-nitrobenzene
CID 104832240
3-(2,3-difluorophenyl)-1-piperazin-1-ylpropan-1-one
CID 83925483
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 120739166
2-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 141085915
1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one
CID 119472090
1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one
CID 83925366

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one (CID 104831742) is 3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one is O=C(CCOc1c(F)cccc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
The InChIKey is NGYRBHKIPNRIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c14-10-2-1-3-11(17(19)20)13(10)21-9-4-12(18)16-7-5-15-6-8-16/h1-3,15H,4-9H2.
What are the key properties of 3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one?
3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one has a molecular weight of 297.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-nitrophenoxy)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 104831742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).