2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole

C12H12BrClN2O2 — CID 71880151

IUPAC2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(COc2ccc(Cl)cc2Br)o1
InChIInChI=1S/C12H12BrClN2O2/c1-7(2)12-16-15-11(18-12)6-17-10-4-3-8(14)5-9(10)13/h3-5,7H,6H2,1-2H3
InChIKeyJDAAIGYCKQADIS-UHFFFAOYSA-N
MW331.60 g/mol
LogP4.19
Rot. Bonds4

About 2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole

2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 71880151) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is 2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID71880151
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Name2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(COc2ccc(Cl)cc2Br)o1
InChIInChI=1S/C12H12BrClN2O2/c1-7(2)12-16-15-11(18-12)6-17-10-4-3-8(14)5-9(10)13/h3-5,7H,6H2,1-2H3
InChIKeyJDAAIGYCKQADIS-UHFFFAOYSA-N
XLogP4.19
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-4-chlorophenoxy)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 8533570
2-(2-bromo-4-chlorophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 104530681
(1S)-1-[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanol
CID 78931134
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 55602952
2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 39442821
(2R)-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484411
2-[(2-bromo-4-methylphenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 16583524
N-[[5-[(2-bromo-4-chlorophenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-2-amine
CID 63497884
2-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]phenol
CID 712393
1-[5-[(3-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62229658
5-[(2-bromo-4-chlorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 8533692
1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
CID 78949293

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole (CID 71880151) is 2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole is CC(C)c1nnc(COc2ccc(Cl)cc2Br)o1.
What is the InChIKey of 2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is JDAAIGYCKQADIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c1-7(2)12-16-15-11(18-12)6-17-10-4-3-8(14)5-9(10)13/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 331.60 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 71880151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).