[N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium

C6H11N2O7P2+ — CID 57184226

IUPAC[N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
SMILESCCc1cc(/N=C(\P(=O)(O)O)[P+](O)(O)O)no1
InChIInChI=1S/C6H10N2O7P2/c1-2-4-3-5(8-15-4)7-6(16(9,10)11)17(12,13)14/h3,9-11H,2H2,1H3,(H-,12,13,14)/p+1/b7-6-
InChIKeyKDKGDLVVEWZNCF-SREVYHEPSA-O
MW285.11 g/mol
LogP0.14
Rot. Bonds4

About [N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium

[N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium (PubChem CID 57184226) has the molecular formula C6H11N2O7P2+ and a molecular weight of 285.11 g/mol. Its IUPAC name is [N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
PubChem CID57184226
Molecular FormulaC6H11N2O7P2+
Molecular Weight285.11 g/mol
Exact Mass285.00
IUPAC Name[N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
SMILESCCc1cc(/N=C(\P(=O)(O)O)[P+](O)(O)O)no1
InChIInChI=1S/C6H10N2O7P2/c1-2-4-3-5(8-15-4)7-6(16(9,10)11)17(12,13)14/h3,9-11H,2H2,1H3,(H-,12,13,14)/p+1/b7-6-
InChIKeyKDKGDLVVEWZNCF-SREVYHEPSA-O
XLogP0.14
TPSA156.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium?
The IUPAC name of [N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium (CID 57184226) is [N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium.
What is the SMILES notation for [N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium?
The canonical SMILES for [N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium is CCc1cc(/N=C(\P(=O)(O)O)[P+](O)(O)O)no1.
What is the InChIKey of [N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium?
The InChIKey is KDKGDLVVEWZNCF-SREVYHEPSA-O. The full InChI is InChI=1S/C6H10N2O7P2/c1-2-4-3-5(8-15-4)7-6(16(9,10)11)17(12,13)14/h3,9-11H,2H2,1H3,(H-,12,13,14)/p+1/b7-6-.
What are the key properties of [N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium?
[N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium has a molecular weight of 285.11 g/mol, XLogP of 0.14, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(5-ethyl-1,2-oxazol-3-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium is sourced from PubChem (CID 57184226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).