methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate

C7H10BrNO3 — CID 122388954

IUPACmethyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)CC(CBr)=NO1
InChIInChI=1S/C7H10BrNO3/c1-7(6(10)11-2)3-5(4-8)9-12-7/h3-4H2,1-2H3
InChIKeyXBRWGKLUXPTMHV-UHFFFAOYSA-N
MW236.06 g/mol
LogP1.09
Rot. Bonds2

About methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate

methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 122388954) has the molecular formula C7H10BrNO3 and a molecular weight of 236.06 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID122388954
Molecular FormulaC7H10BrNO3
Molecular Weight236.06 g/mol
Exact Mass234.98
IUPAC Namemethyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)CC(CBr)=NO1
InChIInChI=1S/C7H10BrNO3/c1-7(6(10)11-2)3-5(4-8)9-12-7/h3-4H2,1-2H3
InChIKeyXBRWGKLUXPTMHV-UHFFFAOYSA-N
XLogP1.09
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 122388954) is methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(C)CC(CBr)=NO1.
What is the InChIKey of methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is XBRWGKLUXPTMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO3/c1-7(6(10)11-2)3-5(4-8)9-12-7/h3-4H2,1-2H3.
What are the key properties of methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?
methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 236.06 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 122388954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).