1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate

C12H10BrClN2O3 — CID 86779255

IUPAC1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate
SMILESCc1nnc(C(C)OC(=O)c2ccc(Cl)cc2Br)o1
InChIInChI=1S/C12H10BrClN2O3/c1-6(11-16-15-7(2)19-11)18-12(17)9-4-3-8(14)5-10(9)13/h3-6H,1-2H3
InChIKeyYTTODPLFMJMIOP-UHFFFAOYSA-N
MW345.58 g/mol
LogP3.71
Rot. Bonds3

About 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate

1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate (PubChem CID 86779255) has the molecular formula C12H10BrClN2O3 and a molecular weight of 345.58 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate
PubChem CID86779255
Molecular FormulaC12H10BrClN2O3
Molecular Weight345.58 g/mol
Exact Mass343.96
IUPAC Name1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate
SMILESCc1nnc(C(C)OC(=O)c2ccc(Cl)cc2Br)o1
InChIInChI=1S/C12H10BrClN2O3/c1-6(11-16-15-7(2)19-11)18-12(17)9-4-3-8(14)5-10(9)13/h3-6H,1-2H3
InChIKeyYTTODPLFMJMIOP-UHFFFAOYSA-N
XLogP3.71
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate?
The IUPAC name of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate (CID 86779255) is 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate.
What is the SMILES notation for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate?
The canonical SMILES for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate is Cc1nnc(C(C)OC(=O)c2ccc(Cl)cc2Br)o1.
What is the InChIKey of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate?
The InChIKey is YTTODPLFMJMIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O3/c1-6(11-16-15-7(2)19-11)18-12(17)9-4-3-8(14)5-10(9)13/h3-6H,1-2H3.
What are the key properties of 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate?
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate has a molecular weight of 345.58 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-bromo-4-chlorobenzoate is sourced from PubChem (CID 86779255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).