methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate

C6H6BrNO3 — CID 25220796

IUPACmethyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1noc(C)c1Br
InChIInChI=1S/C6H6BrNO3/c1-3-4(7)5(8-11-3)6(9)10-2/h1-2H3
InChIKeyJNKCVGKAKCWGIU-UHFFFAOYSA-N
MW220.02 g/mol
LogP1.53
Rot. Bonds1

About methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate

methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 25220796) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID25220796
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Namemethyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1noc(C)c1Br
InChIInChI=1S/C6H6BrNO3/c1-3-4(7)5(8-11-3)6(9)10-2/h1-2H3
InChIKeyJNKCVGKAKCWGIU-UHFFFAOYSA-N
XLogP1.53
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.02
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate (CID 25220796) is methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate is COC(=O)c1noc(C)c1Br.
What is the InChIKey of methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is JNKCVGKAKCWGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c1-3-4(7)5(8-11-3)6(9)10-2/h1-2H3.
What are the key properties of methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate?
methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 220.02 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 25220796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).