sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate

C7H8NNaO4 — CID 174793586

IUPACsodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1ccon1.[H-].[Na+]
InChIInChI=1S/C7H7NO4.Na.H/c1-5(9)4-7(10)12-6-2-3-11-8-6;;/h2-3H,4H2,1H3;;/q;+1;-1
InChIKeyIPLLDAITEDMHGF-UHFFFAOYSA-N
MW193.13 g/mol
LogP-2.32
Rot. Bonds3

About sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate

sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate (PubChem CID 174793586) has the molecular formula C7H8NNaO4 and a molecular weight of 193.13 g/mol. Its IUPAC name is sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate.

Molecular Properties

Compound Namesodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate
PubChem CID174793586
Molecular FormulaC7H8NNaO4
Molecular Weight193.13 g/mol
Exact Mass193.04
IUPAC Namesodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate
SMILESCC(=O)CC(=O)Oc1ccon1.[H-].[Na+]
InChIInChI=1S/C7H7NO4.Na.H/c1-5(9)4-7(10)12-6-2-3-11-8-6;;/h2-3H,4H2,1H3;;/q;+1;-1
InChIKeyIPLLDAITEDMHGF-UHFFFAOYSA-N
XLogP-2.32
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 5-2.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate?
The IUPAC name of sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate (CID 174793586) is sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate.
What is the SMILES notation for sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate?
The canonical SMILES for sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate is CC(=O)CC(=O)Oc1ccon1.[H-].[Na+].
What is the InChIKey of sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate?
The InChIKey is IPLLDAITEDMHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.Na.H/c1-5(9)4-7(10)12-6-2-3-11-8-6;;/h2-3H,4H2,1H3;;/q;+1;-1.
What are the key properties of sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate?
sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate has a molecular weight of 193.13 g/mol, XLogP of -2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1,2-oxazol-3-yl 3-oxobutanoate is sourced from PubChem (CID 174793586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).