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

C6H6BrNO3 — CID 13371027

IUPACmethyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(CBr)on1
InChIInChI=1S/C6H6BrNO3/c1-10-6(9)5-2-4(3-7)11-8-5/h2H,3H2,1H3
InChIKeyARDHGTWSZBQZMX-UHFFFAOYSA-N
MW220.02 g/mol
LogP1.36
Rot. Bonds2

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

methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate (PubChem CID 13371027) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate
PubChem CID13371027
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Namemethyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(CBr)on1
InChIInChI=1S/C6H6BrNO3/c1-10-6(9)5-2-4(3-7)11-8-5/h2H,3H2,1H3
InChIKeyARDHGTWSZBQZMX-UHFFFAOYSA-N
XLogP1.36
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.02
LogP ≤ 51.36
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 5-(bromomethyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate (CID 13371027) is methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate is COC(=O)c1cc(CBr)on1.
What is the InChIKey of methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate?
The InChIKey is ARDHGTWSZBQZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c1-10-6(9)5-2-4(3-7)11-8-5/h2H,3H2,1H3.
What are the key properties of methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate?
methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate has a molecular weight of 220.02 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 13371027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).