ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate

C14H15BrN2O3 — CID 79472004

IUPACethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C14H15BrN2O3/c1-4-19-13(18)14(2,3)12-16-11(17-20-12)9-5-7-10(15)8-6-9/h5-8H,4H2,1-3H3
InChIKeyZVENOKPMSQEAON-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.34
Rot. Bonds4

About ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate

ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate (PubChem CID 79472004) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
PubChem CID79472004
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Nameethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C14H15BrN2O3/c1-4-19-13(18)14(2,3)12-16-11(17-20-12)9-5-7-10(15)8-6-9/h5-8H,4H2,1-3H3
InChIKeyZVENOKPMSQEAON-UHFFFAOYSA-N
XLogP3.34
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79471494
ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79471708
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61267111
ethyl 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 81261874
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430523
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798935
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 2-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79472010
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 62488715
ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79482945
ethyl 5-amino-3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
CID 59145411
ethyl 2-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79472137

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate (CID 79472004) is ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The InChIKey is ZVENOKPMSQEAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-4-19-13(18)14(2,3)12-16-11(17-20-12)9-5-7-10(15)8-6-9/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate has a molecular weight of 339.19 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 79472004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).