2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole

C12H12BrClN2O2 — CID 54852458

IUPAC2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
SMILESCC(C)Oc1ccc(Br)cc1-c1nnc(CCl)o1
InChIInChI=1S/C12H12BrClN2O2/c1-7(2)17-10-4-3-8(13)5-9(10)12-16-15-11(6-14)18-12/h3-5,7H,6H2,1-2H3
InChIKeyMNRNKHZMUPLWQE-UHFFFAOYSA-N
MW331.60 g/mol
LogP4.03
Rot. Bonds4

About 2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole

2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole (PubChem CID 54852458) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is 2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
PubChem CID54852458
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Name2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
SMILESCC(C)Oc1ccc(Br)cc1-c1nnc(CCl)o1
InChIInChI=1S/C12H12BrClN2O2/c1-7(2)17-10-4-3-8(13)5-9(10)12-16-15-11(6-14)18-12/h3-5,7H,6H2,1-2H3
InChIKeyMNRNKHZMUPLWQE-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-ethoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 54852853
2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 54852793
2-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 43805456
2-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3,4-oxadiazole
CID 82184372
4-bromo-2-(chloromethyl)-1-propan-2-yloxybenzene
CID 28981483
2-(5-bromo-2-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 65307879
4-(5-bromo-2-propan-2-yloxyphenyl)-6-chloropyrimidin-2-amine
CID 86004376
[5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62070230
N-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 115370024
2-(chloromethyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 18070785
N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 114032235
2-[5-bromo-2-(difluoromethoxy)phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 19550460

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole (CID 54852458) is 2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole is CC(C)Oc1ccc(Br)cc1-c1nnc(CCl)o1.
What is the InChIKey of 2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole?
The InChIKey is MNRNKHZMUPLWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c1-7(2)17-10-4-3-8(13)5-9(10)12-16-15-11(6-14)18-12/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole?
2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole has a molecular weight of 331.60 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-propan-2-yloxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 54852458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).