piperazin-1-ylmethylphosphonic acid

C5H13N2O3P — CID 45099766

IUPACpiperazin-1-ylmethylphosphonic acid
SMILESO=P(O)(O)CN1CCNCC1
InChIInChI=1S/C5H13N2O3P/c8-11(9,10)5-7-3-1-6-2-4-7/h6H,1-5H2,(H2,8,9,10)
InChIKeyZTOUDONFJQUGFQ-UHFFFAOYSA-N
MW180.14 g/mol
LogP-0.97
Rot. Bonds2

About piperazin-1-ylmethylphosphonic acid

piperazin-1-ylmethylphosphonic acid (PubChem CID 45099766) has the molecular formula C5H13N2O3P and a molecular weight of 180.14 g/mol. Its IUPAC name is piperazin-1-ylmethylphosphonic acid.

Molecular Properties

Compound Namepiperazin-1-ylmethylphosphonic acid
PubChem CID45099766
Molecular FormulaC5H13N2O3P
Molecular Weight180.14 g/mol
Exact Mass180.07
IUPAC Namepiperazin-1-ylmethylphosphonic acid
SMILESO=P(O)(O)CN1CCNCC1
InChIInChI=1S/C5H13N2O3P/c8-11(9,10)5-7-3-1-6-2-4-7/h6H,1-5H2,(H2,8,9,10)
InChIKeyZTOUDONFJQUGFQ-UHFFFAOYSA-N
XLogP-0.97
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ylmethylphosphonic acid?
The IUPAC name of piperazin-1-ylmethylphosphonic acid (CID 45099766) is piperazin-1-ylmethylphosphonic acid.
What is the SMILES notation for piperazin-1-ylmethylphosphonic acid?
The canonical SMILES for piperazin-1-ylmethylphosphonic acid is O=P(O)(O)CN1CCNCC1.
What is the InChIKey of piperazin-1-ylmethylphosphonic acid?
The InChIKey is ZTOUDONFJQUGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N2O3P/c8-11(9,10)5-7-3-1-6-2-4-7/h6H,1-5H2,(H2,8,9,10).
What are the key properties of piperazin-1-ylmethylphosphonic acid?
piperazin-1-ylmethylphosphonic acid has a molecular weight of 180.14 g/mol, XLogP of -0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-ylmethylphosphonic acid is sourced from PubChem (CID 45099766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).