ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate

C6H7NO4 — CID 3292775

IUPACethyl 5-oxo-4H-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)C1C=NOC1=O
InChIInChI=1S/C6H7NO4/c1-2-10-5(8)4-3-7-11-6(4)9/h3-4H,2H2,1H3
InChIKeyXFJOSWQAWIEBRS-UHFFFAOYSA-N
MW157.12 g/mol
LogP-0.29
Rot. Bonds2

About ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate

ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate (PubChem CID 3292775) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-4H-1,2-oxazole-4-carboxylate
PubChem CID3292775
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Nameethyl 5-oxo-4H-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)C1C=NOC1=O
InChIInChI=1S/C6H7NO4/c1-2-10-5(8)4-3-7-11-6(4)9/h3-4H,2H2,1H3
InChIKeyXFJOSWQAWIEBRS-UHFFFAOYSA-N
XLogP-0.29
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate (CID 3292775) is ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate is CCOC(=O)C1C=NOC1=O.
What is the InChIKey of ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate?
The InChIKey is XFJOSWQAWIEBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c1-2-10-5(8)4-3-7-11-6(4)9/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate?
ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate has a molecular weight of 157.12 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-4H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3292775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).