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

C6H6BrNO3 — CID 84685263

IUPACmethyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(C)noc1Br
InChIInChI=1S/C6H6BrNO3/c1-3-4(6(9)10-2)5(7)11-8-3/h1-2H3
InChIKeyASCHEPIMPFFVKX-UHFFFAOYSA-N
MW220.02 g/mol
LogP1.53
Rot. Bonds1

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

methyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 84685263) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is methyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID84685263
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Namemethyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(C)noc1Br
InChIInChI=1S/C6H6BrNO3/c1-3-4(6(9)10-2)5(7)11-8-3/h1-2H3
InChIKeyASCHEPIMPFFVKX-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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Related Compounds

4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid
CID 5325770
methyl 5-(aminomethyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 105434387
methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate
CID 131453089
methyl 5-(tert-butylcarbamoyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 15692973
methyl 5-(diethylcarbamoyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 15066157
methyl 3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2-oxazole-4-carboxylate
CID 10945034
dimethyl 2-bromo-5-methylfuran-3,4-dicarboxylate
CID 15707254
dimethyl 3,6-dimethylpyridazine-4,5-dicarboxylate
CID 10878792
ethyl 4-acetyl-5-bromo-1,2-oxazole-3-carboxylate
CID 70451486
dimethyl 2,5-dimethylfuran-3,4-dicarboxylate
CID 12706089
methyl 2-bromo-3,4,5,6-tetramethylbenzoate
CID 617466
methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2753080

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate (CID 84685263) is methyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate is COC(=O)c1c(C)noc1Br.
What is the InChIKey of methyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is ASCHEPIMPFFVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c1-3-4(6(9)10-2)5(7)11-8-3/h1-2H3.
What are the key properties of methyl 5-bromo-3-methyl-1,2-oxazole-4-carboxylate?
methyl 5-bromo-3-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 5-bromo-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 84685263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).