ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate

C8H12N2O3 — CID 46742988

IUPACethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C(C)C)o1
InChIInChI=1S/C8H12N2O3/c1-4-12-8(11)7-10-9-6(13-7)5(2)3/h5H,4H2,1-3H3
InChIKeyAZZJHYMHIPRUOL-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.37
Rot. Bonds3

About ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 46742988) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate
PubChem CID46742988
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C(C)C)o1
InChIInChI=1S/C8H12N2O3/c1-4-12-8(11)7-10-9-6(13-7)5(2)3/h5H,4H2,1-3H3
InChIKeyAZZJHYMHIPRUOL-UHFFFAOYSA-N
XLogP1.37
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate (CID 46742988) is ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(C(C)C)o1.
What is the InChIKey of ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is AZZJHYMHIPRUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-4-12-8(11)7-10-9-6(13-7)5(2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propan-2-yl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 46742988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).