ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate

C12H9N3O5 — CID 13094309

IUPACethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)n1nc(-c2nc3ccccc3o2)oc1=O
InChIInChI=1S/C12H9N3O5/c1-2-18-11(16)15-12(17)20-10(14-15)9-13-7-5-3-4-6-8(7)19-9/h3-6H,2H2,1H3
InChIKeyMTWDNGIYTBXGCT-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.65
Rot. Bonds2

About ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate

ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate (PubChem CID 13094309) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate
PubChem CID13094309
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Nameethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)n1nc(-c2nc3ccccc3o2)oc1=O
InChIInChI=1S/C12H9N3O5/c1-2-18-11(16)15-12(17)20-10(14-15)9-13-7-5-3-4-6-8(7)19-9/h3-6H,2H2,1H3
InChIKeyMTWDNGIYTBXGCT-UHFFFAOYSA-N
XLogP1.65
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate (CID 13094309) is ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate is CCOC(=O)n1nc(-c2nc3ccccc3o2)oc1=O.
What is the InChIKey of ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate?
The InChIKey is MTWDNGIYTBXGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c1-2-18-11(16)15-12(17)20-10(14-15)9-13-7-5-3-4-6-8(7)19-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate?
ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate has a molecular weight of 275.22 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzoxazol-2-yl)-2-oxo-1,3,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 13094309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).