2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone

C11H10BrNO2 — CID 87557465

IUPAC2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
SMILESO=C(CBr)C1=NOC(c2ccccc2)C1
InChIInChI=1S/C11H10BrNO2/c12-7-10(14)9-6-11(15-13-9)8-4-2-1-3-5-8/h1-5,11H,6-7H2
InChIKeyCJJXFVIYQZJUEX-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.47
Rot. Bonds3

About 2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone

2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone (PubChem CID 87557465) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
PubChem CID87557465
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone
SMILESO=C(CBr)C1=NOC(c2ccccc2)C1
InChIInChI=1S/C11H10BrNO2/c12-7-10(14)9-6-11(15-13-9)8-4-2-1-3-5-8/h1-5,11H,6-7H2
InChIKeyCJJXFVIYQZJUEX-UHFFFAOYSA-N
XLogP2.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone?
The IUPAC name of 2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone (CID 87557465) is 2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone is O=C(CBr)C1=NOC(c2ccccc2)C1.
What is the InChIKey of 2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone?
The InChIKey is CJJXFVIYQZJUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c12-7-10(14)9-6-11(15-13-9)8-4-2-1-3-5-8/h1-5,11H,6-7H2.
What are the key properties of 2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone?
2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone has a molecular weight of 268.11 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)ethanone is sourced from PubChem (CID 87557465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).