(2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine

C13H19N3O3 — CID 95656887

IUPAC(2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine
SMILESC[C@@H]1CNCCN1CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O3/c1-11-10-14-6-7-15(11)8-9-19-13-4-2-12(3-5-13)16(17)18/h2-5,11,14H,6-10H2,1H3/t11-/m1/s1
InChIKeyOBSMYSBAPIWRIQ-LLVKDONJSA-N
MW265.31 g/mol
LogP1.27
Rot. Bonds5

About (2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine

(2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine (PubChem CID 95656887) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine.

Molecular Properties

Compound Name(2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine
PubChem CID95656887
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine
SMILESC[C@@H]1CNCCN1CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O3/c1-11-10-14-6-7-15(11)8-9-19-13-4-2-12(3-5-13)16(17)18/h2-5,11,14H,6-10H2,1H3/t11-/m1/s1
InChIKeyOBSMYSBAPIWRIQ-LLVKDONJSA-N
XLogP1.27
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine?
The IUPAC name of (2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine (CID 95656887) is (2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine.
What is the SMILES notation for (2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine?
The canonical SMILES for (2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine is C[C@@H]1CNCCN1CCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine?
The InChIKey is OBSMYSBAPIWRIQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-11-10-14-6-7-15(11)8-9-19-13-4-2-12(3-5-13)16(17)18/h2-5,11,14H,6-10H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine?
(2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine has a molecular weight of 265.31 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine is sourced from PubChem (CID 95656887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).