3-bromo-5-(2-bromoethyl)-1,2-oxazole

C5H5Br2NO — CID 23218568

IUPAC3-bromo-5-(2-bromoethyl)-1,2-oxazole
SMILESBrCCc1cc(Br)no1
InChIInChI=1S/C5H5Br2NO/c6-2-1-4-3-5(7)8-9-4/h3H,1-2H2
InChIKeyLNNXQBDNJSGORV-UHFFFAOYSA-N
MW254.91 g/mol
LogP2.37
Rot. Bonds2

About 3-bromo-5-(2-bromoethyl)-1,2-oxazole

3-bromo-5-(2-bromoethyl)-1,2-oxazole (PubChem CID 23218568) has the molecular formula C5H5Br2NO and a molecular weight of 254.91 g/mol. Its IUPAC name is 3-bromo-5-(2-bromoethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-(2-bromoethyl)-1,2-oxazole
PubChem CID23218568
Molecular FormulaC5H5Br2NO
Molecular Weight254.91 g/mol
Exact Mass252.87
IUPAC Name3-bromo-5-(2-bromoethyl)-1,2-oxazole
SMILESBrCCc1cc(Br)no1
InChIInChI=1S/C5H5Br2NO/c6-2-1-4-3-5(7)8-9-4/h3H,1-2H2
InChIKeyLNNXQBDNJSGORV-UHFFFAOYSA-N
XLogP2.37
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.91
LogP ≤ 52.37
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 3-bromo-5-(2-bromoethyl)-1,2-oxazole?
The IUPAC name of 3-bromo-5-(2-bromoethyl)-1,2-oxazole (CID 23218568) is 3-bromo-5-(2-bromoethyl)-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-(2-bromoethyl)-1,2-oxazole?
The canonical SMILES for 3-bromo-5-(2-bromoethyl)-1,2-oxazole is BrCCc1cc(Br)no1.
What is the InChIKey of 3-bromo-5-(2-bromoethyl)-1,2-oxazole?
The InChIKey is LNNXQBDNJSGORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Br2NO/c6-2-1-4-3-5(7)8-9-4/h3H,1-2H2.
What are the key properties of 3-bromo-5-(2-bromoethyl)-1,2-oxazole?
3-bromo-5-(2-bromoethyl)-1,2-oxazole has a molecular weight of 254.91 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-bromoethyl)-1,2-oxazole is sourced from PubChem (CID 23218568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).