5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole

C11H9BrClNO — CID 107984119

IUPAC5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole
SMILESCc1cccc(-c2cnc(CCl)o2)c1Br
InChIInChI=1S/C11H9BrClNO/c1-7-3-2-4-8(11(7)12)9-6-14-10(5-13)15-9/h2-4,6H,5H2,1H3
InChIKeyFJLLHHSXHGNQMQ-UHFFFAOYSA-N
MW286.56 g/mol
LogP4.15
Rot. Bonds2

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

5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole (PubChem CID 107984119) has the molecular formula C11H9BrClNO and a molecular weight of 286.56 g/mol. Its IUPAC name is 5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole
PubChem CID107984119
Molecular FormulaC11H9BrClNO
Molecular Weight286.56 g/mol
Exact Mass284.96
IUPAC Name5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole
SMILESCc1cccc(-c2cnc(CCl)o2)c1Br
InChIInChI=1S/C11H9BrClNO/c1-7-3-2-4-8(11(7)12)9-6-14-10(5-13)15-9/h2-4,6H,5H2,1H3
InChIKeyFJLLHHSXHGNQMQ-UHFFFAOYSA-N
XLogP4.15
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.56
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromo-6-methylphenyl)-2-(chloromethyl)-1,3-oxazole
CID 130624755
N-[2-[5-(2-bromo-3-methylphenyl)-1,3-oxazol-2-yl]ethyl]-2-methylpropan-2-amine
CID 107984140
5-(2-chloro-3-fluorophenyl)-2-(chloromethyl)-1,3-oxazole
CID 81461787
1-[5-(2-bromo-3-methylphenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 107984133
5-(4-bromo-2-methylphenyl)-2-(2-chloroethyl)-1,3-oxazole
CID 65180226
2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole
CID 65179393
N-[[5-(2-fluoro-3-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81478338
[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]methanamine
CID 65180077
2-bromo-1-[2-(2-bromo-3-methylphenyl)phenyl]-3-methylbenzene
CID 147690466
2-(chloromethyl)-5-(2,5-dimethoxyphenyl)-1,3-oxazole
CID 43144202
N-[[5-(2-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65184233
[5-(2-bromophenyl)-1,3-oxazol-2-yl]methanol
CID 115047212

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole?
The IUPAC name of 5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole (CID 107984119) is 5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole.
What is the SMILES notation for 5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole?
The canonical SMILES for 5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole is Cc1cccc(-c2cnc(CCl)o2)c1Br.
What is the InChIKey of 5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole?
The InChIKey is FJLLHHSXHGNQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO/c1-7-3-2-4-8(11(7)12)9-6-14-10(5-13)15-9/h2-4,6H,5H2,1H3.
What are the key properties of 5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole?
5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole has a molecular weight of 286.56 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3-methylphenyl)-2-(chloromethyl)-1,3-oxazole is sourced from PubChem (CID 107984119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).