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

C8H12BrNO2 — CID 112605916

IUPAC4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole
SMILESCC(C)OCc1ocnc1CBr
InChIInChI=1S/C8H12BrNO2/c1-6(2)11-4-8-7(3-9)10-5-12-8/h5-6H,3-4H2,1-2H3
InChIKeyMMLQVBNIMCBPAV-UHFFFAOYSA-N
MW234.09 g/mol
LogP2.49
Rot. Bonds4

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

4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole (PubChem CID 112605916) has the molecular formula C8H12BrNO2 and a molecular weight of 234.09 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole
PubChem CID112605916
Molecular FormulaC8H12BrNO2
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Name4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole
SMILESCC(C)OCc1ocnc1CBr
InChIInChI=1S/C8H12BrNO2/c1-6(2)11-4-8-7(3-9)10-5-12-8/h5-6H,3-4H2,1-2H3
InChIKeyMMLQVBNIMCBPAV-UHFFFAOYSA-N
XLogP2.49
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(propan-2-yloxymethyl)-1,3-oxazole?
The IUPAC name of 4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole (CID 112605916) is 4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole.
What is the SMILES notation for 4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole?
The canonical SMILES for 4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole is CC(C)OCc1ocnc1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole?
The InChIKey is MMLQVBNIMCBPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO2/c1-6(2)11-4-8-7(3-9)10-5-12-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole?
4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole has a molecular weight of 234.09 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(propan-2-yloxymethyl)-1,3-oxazole is sourced from PubChem (CID 112605916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).