2-[2-(3-nitrophenoxy)ethyl]piperazine

C12H17N3O3 — CID 152752054

IUPAC2-[2-(3-nitrophenoxy)ethyl]piperazine
SMILESO=[N+]([O-])c1cccc(OCCC2CNCCN2)c1
InChIInChI=1S/C12H17N3O3/c16-15(17)11-2-1-3-12(8-11)18-7-4-10-9-13-5-6-14-10/h1-3,8,10,13-14H,4-7,9H2
InChIKeyYOYFYIWCLCKTAM-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.93
Rot. Bonds5

About 2-[2-(3-nitrophenoxy)ethyl]piperazine

2-[2-(3-nitrophenoxy)ethyl]piperazine (PubChem CID 152752054) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[2-(3-nitrophenoxy)ethyl]piperazine.

Molecular Properties

Compound Name2-[2-(3-nitrophenoxy)ethyl]piperazine
PubChem CID152752054
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[2-(3-nitrophenoxy)ethyl]piperazine
SMILESO=[N+]([O-])c1cccc(OCCC2CNCCN2)c1
InChIInChI=1S/C12H17N3O3/c16-15(17)11-2-1-3-12(8-11)18-7-4-10-9-13-5-6-14-10/h1-3,8,10,13-14H,4-7,9H2
InChIKeyYOYFYIWCLCKTAM-UHFFFAOYSA-N
XLogP0.93
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenoxy)ethyl]piperazine?
The IUPAC name of 2-[2-(3-nitrophenoxy)ethyl]piperazine (CID 152752054) is 2-[2-(3-nitrophenoxy)ethyl]piperazine.
What is the SMILES notation for 2-[2-(3-nitrophenoxy)ethyl]piperazine?
The canonical SMILES for 2-[2-(3-nitrophenoxy)ethyl]piperazine is O=[N+]([O-])c1cccc(OCCC2CNCCN2)c1.
What is the InChIKey of 2-[2-(3-nitrophenoxy)ethyl]piperazine?
The InChIKey is YOYFYIWCLCKTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-15(17)11-2-1-3-12(8-11)18-7-4-10-9-13-5-6-14-10/h1-3,8,10,13-14H,4-7,9H2.
What are the key properties of 2-[2-(3-nitrophenoxy)ethyl]piperazine?
2-[2-(3-nitrophenoxy)ethyl]piperazine has a molecular weight of 251.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenoxy)ethyl]piperazine is sourced from PubChem (CID 152752054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).