2-(bromomethyl)-1,3-oxazole-5-carboxylic acid

C5H4BrNO3 — CID 118453580

IUPAC2-(bromomethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CBr)o1
InChIInChI=1S/C5H4BrNO3/c6-1-4-7-2-3(10-4)5(8)9/h2H,1H2,(H,8,9)
InChIKeyZAFKHJYSMREUHH-UHFFFAOYSA-N
MW205.99 g/mol
LogP1.27
Rot. Bonds2

About 2-(bromomethyl)-1,3-oxazole-5-carboxylic acid

2-(bromomethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 118453580) has the molecular formula C5H4BrNO3 and a molecular weight of 205.99 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID118453580
Molecular FormulaC5H4BrNO3
Molecular Weight205.99 g/mol
Exact Mass204.94
IUPAC Name2-(bromomethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CBr)o1
InChIInChI=1S/C5H4BrNO3/c6-1-4-7-2-3(10-4)5(8)9/h2H,1H2,(H,8,9)
InChIKeyZAFKHJYSMREUHH-UHFFFAOYSA-N
XLogP1.27
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.99
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(bromomethyl)-1,3-oxazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-1,3-oxazole-5-carboxylic acid (CID 118453580) is 2-(bromomethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1cnc(CBr)o1.
What is the InChIKey of 2-(bromomethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is ZAFKHJYSMREUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO3/c6-1-4-7-2-3(10-4)5(8)9/h2H,1H2,(H,8,9).
What are the key properties of 2-(bromomethyl)-1,3-oxazole-5-carboxylic acid?
2-(bromomethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 205.99 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 118453580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).