ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate

C12H11BrN2O3 — CID 81117011

IUPACethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(C)ccc2Br)n1
InChIInChI=1S/C12H11BrN2O3/c1-3-17-12(16)10-14-11(18-15-10)8-6-7(2)4-5-9(8)13/h4-6H,3H2,1-2H3
InChIKeyJIVFPUICCLWIRG-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.98
Rot. Bonds3

About ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 81117011) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID81117011
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Nameethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(C)ccc2Br)n1
InChIInChI=1S/C12H11BrN2O3/c1-3-17-12(16)10-14-11(18-15-10)8-6-7(2)4-5-9(8)13/h4-6H,3H2,1-2H3
InChIKeyJIVFPUICCLWIRG-UHFFFAOYSA-N
XLogP2.98
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63382989
ethyl 5-(3-amino-4-bromophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 107813813
ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile
CID 162030220
ethyl 5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81307167
ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379679
ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115369999
ethyl 5-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379548
ethyl 5-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379181
ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194
ethyl 5-(3,5-diaminophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 114003779
ethyl 5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 113396006
ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81324814

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate (CID 81117011) is ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2cc(C)ccc2Br)n1.
What is the InChIKey of ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is JIVFPUICCLWIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-3-17-12(16)10-14-11(18-15-10)8-6-7(2)4-5-9(8)13/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 311.14 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 81117011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).