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

C6H6BrNO3 — CID 10584982

IUPACmethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(Br)noc1C
InChIInChI=1S/C6H6BrNO3/c1-3-4(6(9)10-2)5(7)8-11-3/h1-2H3
InChIKeyWASAAXGZSAUBPI-UHFFFAOYSA-N
MW220.02 g/mol
LogP1.53
Rot. Bonds1

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

methyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 10584982) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is methyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID10584982
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Namemethyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(Br)noc1C
InChIInChI=1S/C6H6BrNO3/c1-3-4(6(9)10-2)5(7)8-11-3/h1-2H3
InChIKeyWASAAXGZSAUBPI-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 3-bromo-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate (CID 10584982) is methyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate is COC(=O)c1c(Br)noc1C.
What is the InChIKey of methyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is WASAAXGZSAUBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c1-3-4(6(9)10-2)5(7)8-11-3/h1-2H3.
What are the key properties of methyl 3-bromo-5-methyl-1,2-oxazole-4-carboxylate?
methyl 3-bromo-5-methyl-1,2-oxazole-4-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 3-bromo-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 10584982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).