5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole

C10H6BrCl2NO — CID 79017527

IUPAC5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole
SMILESClCc1cc(-c2ccc(Br)cc2Cl)on1
InChIInChI=1S/C10H6BrCl2NO/c11-6-1-2-8(9(13)3-6)10-4-7(5-12)14-15-10/h1-4H,5H2
InChIKeyDJJOCJITJGWMOV-UHFFFAOYSA-N
MW306.97 g/mol
LogP4.50
Rot. Bonds2

About 5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole

5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole (PubChem CID 79017527) has the molecular formula C10H6BrCl2NO and a molecular weight of 306.97 g/mol. Its IUPAC name is 5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole
PubChem CID79017527
Molecular FormulaC10H6BrCl2NO
Molecular Weight306.97 g/mol
Exact Mass304.90
IUPAC Name5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole
SMILESClCc1cc(-c2ccc(Br)cc2Cl)on1
InChIInChI=1S/C10H6BrCl2NO/c11-6-1-2-8(9(13)3-6)10-4-7(5-12)14-15-10/h1-4H,5H2
InChIKeyDJJOCJITJGWMOV-UHFFFAOYSA-N
XLogP4.50
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.97
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole?
The IUPAC name of 5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole (CID 79017527) is 5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole.
What is the SMILES notation for 5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole?
The canonical SMILES for 5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole is ClCc1cc(-c2ccc(Br)cc2Cl)on1.
What is the InChIKey of 5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole?
The InChIKey is DJJOCJITJGWMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrCl2NO/c11-6-1-2-8(9(13)3-6)10-4-7(5-12)14-15-10/h1-4H,5H2.
What are the key properties of 5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole?
5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole has a molecular weight of 306.97 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-chlorophenyl)-3-(chloromethyl)-1,2-oxazole is sourced from PubChem (CID 79017527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).