5-bromo-4,5-dihydro-1,3-oxazole

C3H4BrNO — CID 123622722

IUPAC5-bromo-4,5-dihydro-1,3-oxazole
SMILESBrC1CN=CO1
InChIInChI=1S/C3H4BrNO/c4-3-1-5-2-6-3/h2-3H,1H2
InChIKeyOJGFNCYBXSYKNV-UHFFFAOYSA-N
MW149.97 g/mol
LogP0.77
Rot. Bonds

About 5-bromo-4,5-dihydro-1,3-oxazole

5-bromo-4,5-dihydro-1,3-oxazole (PubChem CID 123622722) has the molecular formula C3H4BrNO and a molecular weight of 149.97 g/mol. Its IUPAC name is 5-bromo-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name5-bromo-4,5-dihydro-1,3-oxazole
PubChem CID123622722
Molecular FormulaC3H4BrNO
Molecular Weight149.97 g/mol
Exact Mass148.95
IUPAC Name5-bromo-4,5-dihydro-1,3-oxazole
SMILESBrC1CN=CO1
InChIInChI=1S/C3H4BrNO/c4-3-1-5-2-6-3/h2-3H,1H2
InChIKeyOJGFNCYBXSYKNV-UHFFFAOYSA-N
XLogP0.77
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.97
LogP ≤ 50.77
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

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CID 67574283
CID 67574283
CID 173185409
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CID 173366908
CID 173366908
CID 173506874
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CID 175451748
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CID 175703506
CID 175703506

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,5-dihydro-1,3-oxazole?
The IUPAC name of 5-bromo-4,5-dihydro-1,3-oxazole (CID 123622722) is 5-bromo-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 5-bromo-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 5-bromo-4,5-dihydro-1,3-oxazole is BrC1CN=CO1.
What is the InChIKey of 5-bromo-4,5-dihydro-1,3-oxazole?
The InChIKey is OJGFNCYBXSYKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrNO/c4-3-1-5-2-6-3/h2-3H,1H2.
What are the key properties of 5-bromo-4,5-dihydro-1,3-oxazole?
5-bromo-4,5-dihydro-1,3-oxazole has a molecular weight of 149.97 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 123622722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).