piperazin-1-ylphosphonic acid

C4H11N2O3P — CID 19865342

IUPACpiperazin-1-ylphosphonic acid
SMILESO=P(O)(O)N1CCNCC1
InChIInChI=1S/C4H11N2O3P/c7-10(8,9)6-3-1-5-2-4-6/h5H,1-4H2,(H2,7,8,9)
InChIKeyHHVIWHSLTBBAGK-UHFFFAOYSA-N
MW166.12 g/mol
LogP-1.02
Rot. Bonds1

About piperazin-1-ylphosphonic acid

piperazin-1-ylphosphonic acid (PubChem CID 19865342) has the molecular formula C4H11N2O3P and a molecular weight of 166.12 g/mol. Its IUPAC name is piperazin-1-ylphosphonic acid.

Molecular Properties

Compound Namepiperazin-1-ylphosphonic acid
PubChem CID19865342
Molecular FormulaC4H11N2O3P
Molecular Weight166.12 g/mol
Exact Mass166.05
IUPAC Namepiperazin-1-ylphosphonic acid
SMILESO=P(O)(O)N1CCNCC1
InChIInChI=1S/C4H11N2O3P/c7-10(8,9)6-3-1-5-2-4-6/h5H,1-4H2,(H2,7,8,9)
InChIKeyHHVIWHSLTBBAGK-UHFFFAOYSA-N
XLogP-1.02
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.12
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-ylphosphonic acid?
The IUPAC name of piperazin-1-ylphosphonic acid (CID 19865342) is piperazin-1-ylphosphonic acid.
What is the SMILES notation for piperazin-1-ylphosphonic acid?
The canonical SMILES for piperazin-1-ylphosphonic acid is O=P(O)(O)N1CCNCC1.
What is the InChIKey of piperazin-1-ylphosphonic acid?
The InChIKey is HHVIWHSLTBBAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N2O3P/c7-10(8,9)6-3-1-5-2-4-6/h5H,1-4H2,(H2,7,8,9).
What are the key properties of piperazin-1-ylphosphonic acid?
piperazin-1-ylphosphonic acid has a molecular weight of 166.12 g/mol, XLogP of -1.02, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-ylphosphonic acid is sourced from PubChem (CID 19865342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).