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

C11H8BrFN2O3 — CID 112619275

IUPACethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(F)cc2Br)o1
InChIInChI=1S/C11H8BrFN2O3/c1-2-17-11(16)10-15-14-9(18-10)7-4-3-6(13)5-8(7)12/h3-5H,2H2,1H3
InChIKeyXYSXRRFNAPASLW-UHFFFAOYSA-N
MW315.10 g/mol
LogP2.81
Rot. Bonds3

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

ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619275) has the molecular formula C11H8BrFN2O3 and a molecular weight of 315.10 g/mol. Its IUPAC name is ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619275
Molecular FormulaC11H8BrFN2O3
Molecular Weight315.10 g/mol
Exact Mass313.97
IUPAC Nameethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(F)cc2Br)o1
InChIInChI=1S/C11H8BrFN2O3/c1-2-17-11(16)10-15-14-9(18-10)7-4-3-6(13)5-8(7)12/h3-5H,2H2,1H3
InChIKeyXYSXRRFNAPASLW-UHFFFAOYSA-N
XLogP2.81
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate (CID 112619275) is ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2ccc(F)cc2Br)o1.
What is the InChIKey of ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is XYSXRRFNAPASLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O3/c1-2-17-11(16)10-15-14-9(18-10)7-4-3-6(13)5-8(7)12/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 315.10 g/mol, XLogP of 2.81, 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-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).