4,5-dihydro-1,2-oxazol-3-ylphosphonic acid

C3H6NO4P — CID 54337870

IUPAC4,5-dihydro-1,2-oxazol-3-ylphosphonic acid
SMILESO=P(O)(O)C1=NOCC1
InChIInChI=1S/C3H6NO4P/c5-9(6,7)3-1-2-8-4-3/h1-2H2,(H2,5,6,7)
InChIKeyTWUNIMXEWLSZQL-UHFFFAOYSA-N
MW151.06 g/mol
LogP-0.10
Rot. Bonds1

About 4,5-dihydro-1,2-oxazol-3-ylphosphonic acid

4,5-dihydro-1,2-oxazol-3-ylphosphonic acid (PubChem CID 54337870) has the molecular formula C3H6NO4P and a molecular weight of 151.06 g/mol. Its IUPAC name is 4,5-dihydro-1,2-oxazol-3-ylphosphonic acid.

Molecular Properties

Compound Name4,5-dihydro-1,2-oxazol-3-ylphosphonic acid
PubChem CID54337870
Molecular FormulaC3H6NO4P
Molecular Weight151.06 g/mol
Exact Mass151.00
IUPAC Name4,5-dihydro-1,2-oxazol-3-ylphosphonic acid
SMILESO=P(O)(O)C1=NOCC1
InChIInChI=1S/C3H6NO4P/c5-9(6,7)3-1-2-8-4-3/h1-2H2,(H2,5,6,7)
InChIKeyTWUNIMXEWLSZQL-UHFFFAOYSA-N
XLogP-0.10
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.06
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
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 4,5-dihydro-1,2-oxazol-3-ylphosphonic acid?
The IUPAC name of 4,5-dihydro-1,2-oxazol-3-ylphosphonic acid (CID 54337870) is 4,5-dihydro-1,2-oxazol-3-ylphosphonic acid.
What is the SMILES notation for 4,5-dihydro-1,2-oxazol-3-ylphosphonic acid?
The canonical SMILES for 4,5-dihydro-1,2-oxazol-3-ylphosphonic acid is O=P(O)(O)C1=NOCC1.
What is the InChIKey of 4,5-dihydro-1,2-oxazol-3-ylphosphonic acid?
The InChIKey is TWUNIMXEWLSZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6NO4P/c5-9(6,7)3-1-2-8-4-3/h1-2H2,(H2,5,6,7).
What are the key properties of 4,5-dihydro-1,2-oxazol-3-ylphosphonic acid?
4,5-dihydro-1,2-oxazol-3-ylphosphonic acid has a molecular weight of 151.06 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,2-oxazol-3-ylphosphonic acid is sourced from PubChem (CID 54337870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).