1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine

C14H20N4O2 — CID 175832370

IUPAC1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine
SMILESO=[N+]([O-])N1CCNCC1c1ccccc1N1CCCC1
InChIInChI=1S/C14H20N4O2/c19-18(20)17-10-7-15-11-14(17)12-5-1-2-6-13(12)16-8-3-4-9-16/h1-2,5-6,14-15H,3-4,7-11H2
InChIKeyWFXWYJCPRZATNE-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.42
Rot. Bonds3

About 1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine

1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine (PubChem CID 175832370) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine.

Molecular Properties

Compound Name1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine
PubChem CID175832370
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine
SMILESO=[N+]([O-])N1CCNCC1c1ccccc1N1CCCC1
InChIInChI=1S/C14H20N4O2/c19-18(20)17-10-7-15-11-14(17)12-5-1-2-6-13(12)16-8-3-4-9-16/h1-2,5-6,14-15H,3-4,7-11H2
InChIKeyWFXWYJCPRZATNE-UHFFFAOYSA-N
XLogP1.42
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine?
The IUPAC name of 1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine (CID 175832370) is 1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine.
What is the SMILES notation for 1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine?
The canonical SMILES for 1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine is O=[N+]([O-])N1CCNCC1c1ccccc1N1CCCC1.
What is the InChIKey of 1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine?
The InChIKey is WFXWYJCPRZATNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c19-18(20)17-10-7-15-11-14(17)12-5-1-2-6-13(12)16-8-3-4-9-16/h1-2,5-6,14-15H,3-4,7-11H2.
What are the key properties of 1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine?
1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine has a molecular weight of 276.34 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine is sourced from PubChem (CID 175832370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).