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

C13H14BrClN2O2 — CID 112828353

IUPAC5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(COc2cc(Br)ccc2Cl)n1
InChIInChI=1S/C13H14BrClN2O2/c1-8(2)5-12-16-13(19-17-12)7-18-11-6-9(14)3-4-10(11)15/h3-4,6,8H,5,7H2,1-2H3
InChIKeyOXYRJXULHPIALJ-UHFFFAOYSA-N
MW345.62 g/mol
LogP4.26
Rot. Bonds5

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

5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 112828353) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is 5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
PubChem CID112828353
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(COc2cc(Br)ccc2Cl)n1
InChIInChI=1S/C13H14BrClN2O2/c1-8(2)5-12-16-13(19-17-12)7-18-11-6-9(14)3-4-10(11)15/h3-4,6,8H,5,7H2,1-2H3
InChIKeyOXYRJXULHPIALJ-UHFFFAOYSA-N
XLogP4.26
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866771
5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 84599493
(1R)-1-[4-bromo-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 102948548
1-[5-bromo-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]propan-2-amine
CID 60908429
1-[4-bromo-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-N-methylethanamine
CID 102947525
1-[5-[(4-chloronaphthalen-1-yl)oxymethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120869078
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868456
3-[(5-bromo-2-fluorophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 115918530
3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
CID 2739092
1-[5-[(2-chloro-4-phenylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867396
1-[2-chloro-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]propan-2-amine
CID 114321952
3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 154834758

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole (CID 112828353) is 5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole is CC(C)Cc1noc(COc2cc(Br)ccc2Cl)n1.
What is the InChIKey of 5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is OXYRJXULHPIALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-8(2)5-12-16-13(19-17-12)7-18-11-6-9(14)3-4-10(11)15/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 345.62 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-chlorophenoxy)methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 112828353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).