phosphonooxy(piperazin-1-yloxy)borinic acid

C4H12BN2O6P — CID 175197944

IUPACphosphonooxy(piperazin-1-yloxy)borinic acid
SMILESO=P(O)(O)OB(O)ON1CCNCC1
InChIInChI=1S/C4H12BN2O6P/c8-5(13-14(9,10)11)12-7-3-1-6-2-4-7/h6,8H,1-4H2,(H2,9,10,11)
InChIKeySVVBCMZGWCYKBL-UHFFFAOYSA-N
MW225.93 g/mol
LogP-2.09
Rot. Bonds4

About phosphonooxy(piperazin-1-yloxy)borinic acid

phosphonooxy(piperazin-1-yloxy)borinic acid (PubChem CID 175197944) has the molecular formula C4H12BN2O6P and a molecular weight of 225.93 g/mol. Its IUPAC name is phosphonooxy(piperazin-1-yloxy)borinic acid.

Molecular Properties

Compound Namephosphonooxy(piperazin-1-yloxy)borinic acid
PubChem CID175197944
Molecular FormulaC4H12BN2O6P
Molecular Weight225.93 g/mol
Exact Mass226.05
IUPAC Namephosphonooxy(piperazin-1-yloxy)borinic acid
SMILESO=P(O)(O)OB(O)ON1CCNCC1
InChIInChI=1S/C4H12BN2O6P/c8-5(13-14(9,10)11)12-7-3-1-6-2-4-7/h6,8H,1-4H2,(H2,9,10,11)
InChIKeySVVBCMZGWCYKBL-UHFFFAOYSA-N
XLogP-2.09
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.93
LogP ≤ 5-2.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphonooxy(piperazin-1-yloxy)borinic acid?
The IUPAC name of phosphonooxy(piperazin-1-yloxy)borinic acid (CID 175197944) is phosphonooxy(piperazin-1-yloxy)borinic acid.
What is the SMILES notation for phosphonooxy(piperazin-1-yloxy)borinic acid?
The canonical SMILES for phosphonooxy(piperazin-1-yloxy)borinic acid is O=P(O)(O)OB(O)ON1CCNCC1.
What is the InChIKey of phosphonooxy(piperazin-1-yloxy)borinic acid?
The InChIKey is SVVBCMZGWCYKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12BN2O6P/c8-5(13-14(9,10)11)12-7-3-1-6-2-4-7/h6,8H,1-4H2,(H2,9,10,11).
What are the key properties of phosphonooxy(piperazin-1-yloxy)borinic acid?
phosphonooxy(piperazin-1-yloxy)borinic acid has a molecular weight of 225.93 g/mol, XLogP of -2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxy(piperazin-1-yloxy)borinic acid is sourced from PubChem (CID 175197944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).