3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole

C12H12BrNO — CID 79017594

IUPAC3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(CBr)no2)c(C)c1
InChIInChI=1S/C12H12BrNO/c1-8-3-4-11(9(2)5-8)12-6-10(7-13)14-15-12/h3-6H,7H2,1-2H3
InChIKeyBHVGIUIKIKRJBB-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.85
Rot. Bonds2

About 3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole

3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole (PubChem CID 79017594) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole
PubChem CID79017594
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(CBr)no2)c(C)c1
InChIInChI=1S/C12H12BrNO/c1-8-3-4-11(9(2)5-8)12-6-10(7-13)14-15-12/h3-6H,7H2,1-2H3
InChIKeyBHVGIUIKIKRJBB-UHFFFAOYSA-N
XLogP3.85
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole?
The IUPAC name of 3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole (CID 79017594) is 3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole?
The canonical SMILES for 3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole is Cc1ccc(-c2cc(CBr)no2)c(C)c1.
What is the InChIKey of 3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole?
The InChIKey is BHVGIUIKIKRJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-8-3-4-11(9(2)5-8)12-6-10(7-13)14-15-12/h3-6H,7H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole?
3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole has a molecular weight of 266.14 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2,4-dimethylphenyl)-1,2-oxazole is sourced from PubChem (CID 79017594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).