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

C3H4BrNO — CID 123361543

IUPAC4-bromo-4,5-dihydro-1,3-oxazole
SMILESBrC1COC=N1
InChIInChI=1S/C3H4BrNO/c4-3-1-6-2-5-3/h2-3H,1H2
InChIKeyOLKTYIPGUCLTGA-UHFFFAOYSA-N
MW149.97 g/mol
LogP0.77
Rot. Bonds

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

4-bromo-4,5-dihydro-1,3-oxazole (PubChem CID 123361543) has the molecular formula C3H4BrNO and a molecular weight of 149.97 g/mol. Its IUPAC name is 4-bromo-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-bromo-4,5-dihydro-1,3-oxazole
PubChem CID123361543
Molecular FormulaC3H4BrNO
Molecular Weight149.97 g/mol
Exact Mass148.95
IUPAC Name4-bromo-4,5-dihydro-1,3-oxazole
SMILESBrC1COC=N1
InChIInChI=1S/C3H4BrNO/c4-3-1-6-2-5-3/h2-3H,1H2
InChIKeyOLKTYIPGUCLTGA-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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-bromo-4,5-dihydro-1,3-oxazole (CID 123361543) is 4-bromo-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-bromo-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-bromo-4,5-dihydro-1,3-oxazole is BrC1COC=N1.
What is the InChIKey of 4-bromo-4,5-dihydro-1,3-oxazole?
The InChIKey is OLKTYIPGUCLTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrNO/c4-3-1-6-2-5-3/h2-3H,1H2.
What are the key properties of 4-bromo-4,5-dihydro-1,3-oxazole?
4-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 4-bromo-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 123361543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).