methyl 5-formyl-1,2-oxazole-3-carboxylate

C6H5NO4 — CID 24976859

IUPACmethyl 5-formyl-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(C=O)on1
InChIInChI=1S/C6H5NO4/c1-10-6(9)5-2-4(3-8)11-7-5/h2-3H,1H3
InChIKeyRSOKVJLXFFQLLB-UHFFFAOYSA-N
MW155.11 g/mol
LogP0.27
Rot. Bonds2

About methyl 5-formyl-1,2-oxazole-3-carboxylate

methyl 5-formyl-1,2-oxazole-3-carboxylate (PubChem CID 24976859) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is methyl 5-formyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-formyl-1,2-oxazole-3-carboxylate
PubChem CID24976859
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Namemethyl 5-formyl-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(C=O)on1
InChIInChI=1S/C6H5NO4/c1-10-6(9)5-2-4(3-8)11-7-5/h2-3H,1H3
InChIKeyRSOKVJLXFFQLLB-UHFFFAOYSA-N
XLogP0.27
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 5-formyl-1,2-oxazole-3-carboxylate (CID 24976859) is methyl 5-formyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 5-formyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 5-formyl-1,2-oxazole-3-carboxylate is COC(=O)c1cc(C=O)on1.
What is the InChIKey of methyl 5-formyl-1,2-oxazole-3-carboxylate?
The InChIKey is RSOKVJLXFFQLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c1-10-6(9)5-2-4(3-8)11-7-5/h2-3H,1H3.
What are the key properties of methyl 5-formyl-1,2-oxazole-3-carboxylate?
methyl 5-formyl-1,2-oxazole-3-carboxylate has a molecular weight of 155.11 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 24976859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).