3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole

C11H10BrClN2O — CID 107916206

IUPAC3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C(C)Cl)n2)cc1Br
InChIInChI=1S/C11H10BrClN2O/c1-6-3-4-8(5-9(6)12)10-14-11(7(2)13)16-15-10/h3-5,7H,1-2H3
InChIKeyNXWOSYUYSCQCRE-UHFFFAOYSA-N
MW301.57 g/mol
LogP4.11
Rot. Bonds2

About 3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole

3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole (PubChem CID 107916206) has the molecular formula C11H10BrClN2O and a molecular weight of 301.57 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
PubChem CID107916206
Molecular FormulaC11H10BrClN2O
Molecular Weight301.57 g/mol
Exact Mass299.97
IUPAC Name3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C(C)Cl)n2)cc1Br
InChIInChI=1S/C11H10BrClN2O/c1-6-3-4-8(5-9(6)12)10-14-11(7(2)13)16-15-10/h3-5,7H,1-2H3
InChIKeyNXWOSYUYSCQCRE-UHFFFAOYSA-N
XLogP4.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.57
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 82797957
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 104881013
(1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107916279
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 107916283
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915755
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 107916312
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 107915853
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 107915745
2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107916319

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole (CID 107916206) is 3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(C(C)Cl)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole?
The InChIKey is NXWOSYUYSCQCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O/c1-6-3-4-8(5-9(6)12)10-14-11(7(2)13)16-15-10/h3-5,7H,1-2H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole?
3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole has a molecular weight of 301.57 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107916206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).