[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate

C13H10N2O5 — CID 16595646

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)Nc2ccon2)cc1
InChIInChI=1S/C13H10N2O5/c16-7-9-1-3-10(4-2-9)13(18)19-8-12(17)14-11-5-6-20-15-11/h1-7H,8H2,(H,14,15,17)
InChIKeyWYNSDHJUZZOYHN-UHFFFAOYSA-N
MW274.23 g/mol
LogP1.28
Rot. Bonds5

About [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 16595646) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate
PubChem CID16595646
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)Nc2ccon2)cc1
InChIInChI=1S/C13H10N2O5/c16-7-9-1-3-10(4-2-9)13(18)19-8-12(17)14-11-5-6-20-15-11/h1-7H,8H2,(H,14,15,17)
InChIKeyWYNSDHJUZZOYHN-UHFFFAOYSA-N
XLogP1.28
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate (CID 16595646) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)Nc2ccon2)cc1.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is WYNSDHJUZZOYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c16-7-9-1-3-10(4-2-9)13(18)19-8-12(17)14-11-5-6-20-15-11/h1-7H,8H2,(H,14,15,17).
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 274.23 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 16595646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).