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

C7H7NO4 — CID 14439317

IUPACethyl 5-formyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C=O)on1
InChIInChI=1S/C7H7NO4/c1-2-11-7(10)6-3-5(4-9)12-8-6/h3-4H,2H2,1H3
InChIKeyAGGPRSBKBRLUMV-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.66
Rot. Bonds3

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

ethyl 5-formyl-1,2-oxazole-3-carboxylate (PubChem CID 14439317) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is ethyl 5-formyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-1,2-oxazole-3-carboxylate
PubChem CID14439317
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Nameethyl 5-formyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C=O)on1
InChIInChI=1S/C7H7NO4/c1-2-11-7(10)6-3-5(4-9)12-8-6/h3-4H,2H2,1H3
InChIKeyAGGPRSBKBRLUMV-UHFFFAOYSA-N
XLogP0.66
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.66
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 ethyl 5-formyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-formyl-1,2-oxazole-3-carboxylate (CID 14439317) is ethyl 5-formyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-formyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-formyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C=O)on1.
What is the InChIKey of ethyl 5-formyl-1,2-oxazole-3-carboxylate?
The InChIKey is AGGPRSBKBRLUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-2-11-7(10)6-3-5(4-9)12-8-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-formyl-1,2-oxazole-3-carboxylate?
ethyl 5-formyl-1,2-oxazole-3-carboxylate has a molecular weight of 169.14 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 14439317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).