2-(bromomethyl)-1,3-oxazole

C4H4BrNO — CID 18957373

IUPAC2-(bromomethyl)-1,3-oxazole
SMILESBrCc1ncco1
InChIInChI=1S/C4H4BrNO/c5-3-4-6-1-2-7-4/h1-2H,3H2
InChIKeyGXUWICFDIIONCH-UHFFFAOYSA-N
MW161.99 g/mol
LogP1.57
Rot. Bonds1

About 2-(bromomethyl)-1,3-oxazole

2-(bromomethyl)-1,3-oxazole (PubChem CID 18957373) has the molecular formula C4H4BrNO and a molecular weight of 161.99 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-oxazole
PubChem CID18957373
Molecular FormulaC4H4BrNO
Molecular Weight161.99 g/mol
Exact Mass160.95
IUPAC Name2-(bromomethyl)-1,3-oxazole
SMILESBrCc1ncco1
InChIInChI=1S/C4H4BrNO/c5-3-4-6-1-2-7-4/h1-2H,3H2
InChIKeyGXUWICFDIIONCH-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 2-(bromomethyl)-1,3-oxazole?
The IUPAC name of 2-(bromomethyl)-1,3-oxazole (CID 18957373) is 2-(bromomethyl)-1,3-oxazole.
What is the SMILES notation for 2-(bromomethyl)-1,3-oxazole?
The canonical SMILES for 2-(bromomethyl)-1,3-oxazole is BrCc1ncco1.
What is the InChIKey of 2-(bromomethyl)-1,3-oxazole?
The InChIKey is GXUWICFDIIONCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrNO/c5-3-4-6-1-2-7-4/h1-2H,3H2.
What are the key properties of 2-(bromomethyl)-1,3-oxazole?
2-(bromomethyl)-1,3-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 2-(bromomethyl)-1,3-oxazole is sourced from PubChem (CID 18957373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).