methyl 3-bromo-1,2-oxazole-5-carboxylate

C5H4BrNO3 — CID 46942161

IUPACmethyl 3-bromo-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)no1
InChIInChI=1S/C5H4BrNO3/c1-9-5(8)3-2-4(6)7-10-3/h2H,1H3
InChIKeyDEZOJAAMBSHBIS-UHFFFAOYSA-N
MW205.99 g/mol
LogP1.22
Rot. Bonds1

About methyl 3-bromo-1,2-oxazole-5-carboxylate

methyl 3-bromo-1,2-oxazole-5-carboxylate (PubChem CID 46942161) has the molecular formula C5H4BrNO3 and a molecular weight of 205.99 g/mol. Its IUPAC name is methyl 3-bromo-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1,2-oxazole-5-carboxylate
PubChem CID46942161
Molecular FormulaC5H4BrNO3
Molecular Weight205.99 g/mol
Exact Mass204.94
IUPAC Namemethyl 3-bromo-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)no1
InChIInChI=1S/C5H4BrNO3/c1-9-5(8)3-2-4(6)7-10-3/h2H,1H3
InChIKeyDEZOJAAMBSHBIS-UHFFFAOYSA-N
XLogP1.22
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.99
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-1,2-oxazole-5-carboxylate 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 methyl 3-bromo-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-bromo-1,2-oxazole-5-carboxylate (CID 46942161) is methyl 3-bromo-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-bromo-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-bromo-1,2-oxazole-5-carboxylate is COC(=O)c1cc(Br)no1.
What is the InChIKey of methyl 3-bromo-1,2-oxazole-5-carboxylate?
The InChIKey is DEZOJAAMBSHBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO3/c1-9-5(8)3-2-4(6)7-10-3/h2H,1H3.
What are the key properties of methyl 3-bromo-1,2-oxazole-5-carboxylate?
methyl 3-bromo-1,2-oxazole-5-carboxylate has a molecular weight of 205.99 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 46942161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).