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

C5H5NO4 — CID 58226252

IUPACmethyl 5-oxo-4H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C=NOC1=O
InChIInChI=1S/C5H5NO4/c1-9-4(7)3-2-6-10-5(3)8/h2-3H,1H3
InChIKeyFGVPJCNSQLGKSA-UHFFFAOYSA-N
MW143.10 g/mol
LogP-0.68
Rot. Bonds1

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

methyl 5-oxo-4H-1,2-oxazole-4-carboxylate (PubChem CID 58226252) has the molecular formula C5H5NO4 and a molecular weight of 143.10 g/mol. Its IUPAC name is methyl 5-oxo-4H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-4H-1,2-oxazole-4-carboxylate
PubChem CID58226252
Molecular FormulaC5H5NO4
Molecular Weight143.10 g/mol
Exact Mass143.02
IUPAC Namemethyl 5-oxo-4H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C=NOC1=O
InChIInChI=1S/C5H5NO4/c1-9-4(7)3-2-6-10-5(3)8/h2-3H,1H3
InChIKeyFGVPJCNSQLGKSA-UHFFFAOYSA-N
XLogP-0.68
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.10
LogP ≤ 5-0.68
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 methyl 5-oxo-4H-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-oxo-4H-1,2-oxazole-4-carboxylate (CID 58226252) is methyl 5-oxo-4H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-oxo-4H-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-oxo-4H-1,2-oxazole-4-carboxylate is COC(=O)C1C=NOC1=O.
What is the InChIKey of methyl 5-oxo-4H-1,2-oxazole-4-carboxylate?
The InChIKey is FGVPJCNSQLGKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO4/c1-9-4(7)3-2-6-10-5(3)8/h2-3H,1H3.
What are the key properties of methyl 5-oxo-4H-1,2-oxazole-4-carboxylate?
methyl 5-oxo-4H-1,2-oxazole-4-carboxylate has a molecular weight of 143.10 g/mol, XLogP of -0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-4H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 58226252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).