4-(bromomethyl)-1,2-oxazole

C4H4BrNO — CID 12018275

IUPAC4-(bromomethyl)-1,2-oxazole
SMILESBrCc1cnoc1
InChIInChI=1S/C4H4BrNO/c5-1-4-2-6-7-3-4/h2-3H,1H2
InChIKeyBTMCLIBWYKFYNQ-UHFFFAOYSA-N
MW161.99 g/mol
LogP1.57
Rot. Bonds1

About 4-(bromomethyl)-1,2-oxazole

4-(bromomethyl)-1,2-oxazole (PubChem CID 12018275) has the molecular formula C4H4BrNO and a molecular weight of 161.99 g/mol. Its IUPAC name is 4-(bromomethyl)-1,2-oxazole.

Molecular Properties

Compound Name4-(bromomethyl)-1,2-oxazole
PubChem CID12018275
Molecular FormulaC4H4BrNO
Molecular Weight161.99 g/mol
Exact Mass160.95
IUPAC Name4-(bromomethyl)-1,2-oxazole
SMILESBrCc1cnoc1
InChIInChI=1S/C4H4BrNO/c5-1-4-2-6-7-3-4/h2-3H,1H2
InChIKeyBTMCLIBWYKFYNQ-UHFFFAOYSA-N
XLogP1.57
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.99
LogP ≤ 51.57
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-(bromomethyl)-1,2-oxazole?
The IUPAC name of 4-(bromomethyl)-1,2-oxazole (CID 12018275) is 4-(bromomethyl)-1,2-oxazole.
What is the SMILES notation for 4-(bromomethyl)-1,2-oxazole?
The canonical SMILES for 4-(bromomethyl)-1,2-oxazole is BrCc1cnoc1.
What is the InChIKey of 4-(bromomethyl)-1,2-oxazole?
The InChIKey is BTMCLIBWYKFYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrNO/c5-1-4-2-6-7-3-4/h2-3H,1H2.
What are the key properties of 4-(bromomethyl)-1,2-oxazole?
4-(bromomethyl)-1,2-oxazole has a molecular weight of 161.99 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,2-oxazole is sourced from PubChem (CID 12018275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).