ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate

C12H9N3O5 — CID 13094306

IUPACethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(-c3n[nH]c(=O)o3)nc2c1
InChIInChI=1S/C12H9N3O5/c1-2-18-11(16)6-3-4-8-7(5-6)13-9(19-8)10-14-15-12(17)20-10/h3-5H,2H2,1H3,(H,15,17)
InChIKeyBWLKEOQNUSYYQL-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.35
Rot. Bonds3

About ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate

ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate (PubChem CID 13094306) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate
PubChem CID13094306
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Nameethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1ccc2oc(-c3n[nH]c(=O)o3)nc2c1
InChIInChI=1S/C12H9N3O5/c1-2-18-11(16)6-3-4-8-7(5-6)13-9(19-8)10-14-15-12(17)20-10/h3-5H,2H2,1H3,(H,15,17)
InChIKeyBWLKEOQNUSYYQL-UHFFFAOYSA-N
XLogP1.35
TPSA111.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate (CID 13094306) is ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate is CCOC(=O)c1ccc2oc(-c3n[nH]c(=O)o3)nc2c1.
What is the InChIKey of ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is BWLKEOQNUSYYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c1-2-18-11(16)6-3-4-8-7(5-6)13-9(19-8)10-14-15-12(17)20-10/h3-5H,2H2,1H3,(H,15,17).
What are the key properties of ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate?
ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 275.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 13094306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).