ethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate

C7H10BrNO3 — CID 57294005

IUPACethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=CC(CBr)ON1
InChIInChI=1S/C7H10BrNO3/c1-2-11-7(10)6-3-5(4-8)12-9-6/h3,5,9H,2,4H2,1H3
InChIKeyAKEVSKOGMMKUST-UHFFFAOYSA-N
MW236.06 g/mol
LogP0.73
Rot. Bonds3

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

ethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 57294005) has the molecular formula C7H10BrNO3 and a molecular weight of 236.06 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID57294005
Molecular FormulaC7H10BrNO3
Molecular Weight236.06 g/mol
Exact Mass234.98
IUPAC Nameethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=CC(CBr)ON1
InChIInChI=1S/C7H10BrNO3/c1-2-11-7(10)6-3-5(4-8)12-9-6/h3,5,9H,2,4H2,1H3
InChIKeyAKEVSKOGMMKUST-UHFFFAOYSA-N
XLogP0.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 50.73
H-Bond Donors ≤ 51
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 ethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate (CID 57294005) is ethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=CC(CBr)ON1.
What is the InChIKey of ethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is AKEVSKOGMMKUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO3/c1-2-11-7(10)6-3-5(4-8)12-9-6/h3,5,9H,2,4H2,1H3.
What are the key properties of ethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 236.06 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-2,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 57294005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).