4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole

C13H14BrNO — CID 79153466

IUPAC4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole
SMILESCC(C)c1ccc(-c2ocnc2CBr)cc1
InChIInChI=1S/C13H14BrNO/c1-9(2)10-3-5-11(6-4-10)13-12(7-14)15-8-16-13/h3-6,8-9H,7H2,1-2H3
InChIKeyQAELKMWAYLQLGR-UHFFFAOYSA-N
MW280.17 g/mol
LogP4.36
Rot. Bonds3

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

4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole (PubChem CID 79153466) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole
PubChem CID79153466
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole
SMILESCC(C)c1ccc(-c2ocnc2CBr)cc1
InChIInChI=1S/C13H14BrNO/c1-9(2)10-3-5-11(6-4-10)13-12(7-14)15-8-16-13/h3-6,8-9H,7H2,1-2H3
InChIKeyQAELKMWAYLQLGR-UHFFFAOYSA-N
XLogP4.36
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 54.36
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 4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole?
The IUPAC name of 4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole (CID 79153466) is 4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole?
The canonical SMILES for 4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole is CC(C)c1ccc(-c2ocnc2CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole?
The InChIKey is QAELKMWAYLQLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-9(2)10-3-5-11(6-4-10)13-12(7-14)15-8-16-13/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole?
4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole has a molecular weight of 280.17 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(4-propan-2-ylphenyl)-1,3-oxazole is sourced from PubChem (CID 79153466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).