3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one

C9H5BrFNO2 — CID 114763746

IUPAC3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one
SMILESO=C1CC(c2ccc(Br)cc2F)=NO1
InChIInChI=1S/C9H5BrFNO2/c10-5-1-2-6(7(11)3-5)8-4-9(13)14-12-8/h1-3H,4H2
InChIKeyNZZJNTLURZRXKX-UHFFFAOYSA-N
MW258.05 g/mol
LogP2.24
Rot. Bonds1

About 3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one

3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one (PubChem CID 114763746) has the molecular formula C9H5BrFNO2 and a molecular weight of 258.05 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one
PubChem CID114763746
Molecular FormulaC9H5BrFNO2
Molecular Weight258.05 g/mol
Exact Mass256.95
IUPAC Name3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one
SMILESO=C1CC(c2ccc(Br)cc2F)=NO1
InChIInChI=1S/C9H5BrFNO2/c10-5-1-2-6(7(11)3-5)8-4-9(13)14-12-8/h1-3H,4H2
InChIKeyNZZJNTLURZRXKX-UHFFFAOYSA-N
XLogP2.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one (CID 114763746) is 3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one is O=C1CC(c2ccc(Br)cc2F)=NO1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one?
The InChIKey is NZZJNTLURZRXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO2/c10-5-1-2-6(7(11)3-5)8-4-9(13)14-12-8/h1-3H,4H2.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one?
3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one has a molecular weight of 258.05 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-4H-1,2-oxazol-5-one is sourced from PubChem (CID 114763746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).