4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole

C5H5Br2NO — CID 13228134

IUPAC4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole
SMILESCc1noc(CBr)c1Br
InChIInChI=1S/C5H5Br2NO/c1-3-5(7)4(2-6)9-8-3/h2H2,1H3
InChIKeyLUMMMRKLFSUXJX-UHFFFAOYSA-N
MW254.91 g/mol
LogP2.64
Rot. Bonds1

About 4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole

4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole (PubChem CID 13228134) has the molecular formula C5H5Br2NO and a molecular weight of 254.91 g/mol. Its IUPAC name is 4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole
PubChem CID13228134
Molecular FormulaC5H5Br2NO
Molecular Weight254.91 g/mol
Exact Mass252.87
IUPAC Name4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole
SMILESCc1noc(CBr)c1Br
InChIInChI=1S/C5H5Br2NO/c1-3-5(7)4(2-6)9-8-3/h2H2,1H3
InChIKeyLUMMMRKLFSUXJX-UHFFFAOYSA-N
XLogP2.64
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.91
LogP ≤ 52.64
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 4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole?
The IUPAC name of 4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole (CID 13228134) is 4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole.
What is the SMILES notation for 4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole?
The canonical SMILES for 4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole is Cc1noc(CBr)c1Br.
What is the InChIKey of 4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole?
The InChIKey is LUMMMRKLFSUXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Br2NO/c1-3-5(7)4(2-6)9-8-3/h2H2,1H3.
What are the key properties of 4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole?
4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole has a molecular weight of 254.91 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole is sourced from PubChem (CID 13228134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).