ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid

C14H10N6O8 — CID 70982255

IUPACethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCCOC(=O)c1noc(-c2ccon2)n1.O=C(O)c1noc(-c2ccon2)n1
InChIInChI=1S/C8H7N3O4.C6H3N3O4/c1-2-13-8(12)6-9-7(15-11-6)5-3-4-14-10-5;10-6(11)4-7-5(13-9-4)3-1-2-12-8-3/h3-4H,2H2,1H3;1-2H,(H,10,11)
InChIKeyZGHKHASRIKKFJP-UHFFFAOYSA-N
MW390.27 g/mol
LogP1.32
Rot. Bonds5

About ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid

ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 70982255) has the molecular formula C14H10N6O8 and a molecular weight of 390.27 g/mol. Its IUPAC name is ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID70982255
Molecular FormulaC14H10N6O8
Molecular Weight390.27 g/mol
Exact Mass390.06
IUPAC Nameethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCCOC(=O)c1noc(-c2ccon2)n1.O=C(O)c1noc(-c2ccon2)n1
InChIInChI=1S/C8H7N3O4.C6H3N3O4/c1-2-13-8(12)6-9-7(15-11-6)5-3-4-14-10-5;10-6(11)4-7-5(13-9-4)3-1-2-12-8-3/h3-4H,2H2,1H3;1-2H,(H,10,11)
InChIKeyZGHKHASRIKKFJP-UHFFFAOYSA-N
XLogP1.32
TPSA193.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194
ethyl 5-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazole-3-carboxylate
CID 66157601
ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379679
ethyl 5-(3,5-diaminophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 114003779
ethyl 5-pyridazin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 104672241
ethyl 5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379364
ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate
CID 112631666
ethyl 5-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379548
ethyl 5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379413
ethyl 5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63382989
ethyl 5-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379181
ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 107813813

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid (CID 70982255) is ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid is CCOC(=O)c1noc(-c2ccon2)n1.O=C(O)c1noc(-c2ccon2)n1.
What is the InChIKey of ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is ZGHKHASRIKKFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O4.C6H3N3O4/c1-2-13-8(12)6-9-7(15-11-6)5-3-4-14-10-5;10-6(11)4-7-5(13-9-4)3-1-2-12-8-3/h3-4H,2H2,1H3;1-2H,(H,10,11).
What are the key properties of ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid?
ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 390.27 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 70982255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).