2,4-dibromo-4,5-dihydro-1,3-oxazole

C3H3Br2NO — CID 175451748

IUPAC2,4-dibromo-4,5-dihydro-1,3-oxazole
SMILESBrC1=NC(Br)CO1
InChIInChI=1S/C3H3Br2NO/c4-2-1-7-3(5)6-2/h2H,1H2
InChIKeyBTYMVNPBPHPHJS-UHFFFAOYSA-N
MW228.87 g/mol
LogP1.49
Rot. Bonds

About 2,4-dibromo-4,5-dihydro-1,3-oxazole

2,4-dibromo-4,5-dihydro-1,3-oxazole (PubChem CID 175451748) has the molecular formula C3H3Br2NO and a molecular weight of 228.87 g/mol. Its IUPAC name is 2,4-dibromo-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2,4-dibromo-4,5-dihydro-1,3-oxazole
PubChem CID175451748
Molecular FormulaC3H3Br2NO
Molecular Weight228.87 g/mol
Exact Mass226.86
IUPAC Name2,4-dibromo-4,5-dihydro-1,3-oxazole
SMILESBrC1=NC(Br)CO1
InChIInChI=1S/C3H3Br2NO/c4-2-1-7-3(5)6-2/h2H,1H2
InChIKeyBTYMVNPBPHPHJS-UHFFFAOYSA-N
XLogP1.49
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.87
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2,4-dibromo-4,5-dihydro-1,3-oxazole (CID 175451748) is 2,4-dibromo-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2,4-dibromo-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2,4-dibromo-4,5-dihydro-1,3-oxazole is BrC1=NC(Br)CO1.
What is the InChIKey of 2,4-dibromo-4,5-dihydro-1,3-oxazole?
The InChIKey is BTYMVNPBPHPHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Br2NO/c4-2-1-7-3(5)6-2/h2H,1H2.
What are the key properties of 2,4-dibromo-4,5-dihydro-1,3-oxazole?
2,4-dibromo-4,5-dihydro-1,3-oxazole has a molecular weight of 228.87 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 175451748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).