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

C9H6BrNO2 — CID 53425225

IUPAC3-(4-bromophenyl)-4H-1,2-oxazol-5-one
SMILESO=C1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C9H6BrNO2/c10-7-3-1-6(2-4-7)8-5-9(12)13-11-8/h1-4H,5H2
InChIKeyJPMNDFJHGHYGJD-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.10
Rot. Bonds1

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

3-(4-bromophenyl)-4H-1,2-oxazol-5-one (PubChem CID 53425225) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-4H-1,2-oxazol-5-one
PubChem CID53425225
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name3-(4-bromophenyl)-4H-1,2-oxazol-5-one
SMILESO=C1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C9H6BrNO2/c10-7-3-1-6(2-4-7)8-5-9(12)13-11-8/h1-4H,5H2
InChIKeyJPMNDFJHGHYGJD-UHFFFAOYSA-N
XLogP2.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-5-isoxazolone
CID 70641
3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-one
CID 53425269
(1Z)-1-(4-bromophenyl)ethanone O-(spiro[2.3]hex-1-ylcarbonyl)oxime
CID 5920418
Methyl 2-(4-bromophenyl)-2-diazoacetate
CID 72978800
Ethyl 3-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-difluoropropanoate
CID 162417698
4-[(4-Bromophenyl)methylene]-3-(2-fluorophenyl)isoxazol-5-one
CID 5390672
3-(2-fluorophenyl)-4H-1,2-oxazol-5-one
CID 55276379
ethyl (2E)-2-(4-bromo-2-fluorophenyl)-2-hydroxyiminoacetate
CID 60095298
Ethyl (4-bromo-2-fluorophenyl)(hydroxyimino)acetate
CID 72646456
(2Z)-2-(4-bromo-2-fluorophenyl)-2-hydroxyiminoacetic acid
CID 88045790
2-(4-Bromo-2-fluorophenyl)-2-hydroxyiminoacetic acid
CID 88045792
(2Z)-2-(5-bromo-2-fluorophenyl)-2-hydroxyiminoacetic acid
CID 88045885

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4H-1,2-oxazol-5-one?
The IUPAC name of 3-(4-bromophenyl)-4H-1,2-oxazol-5-one (CID 53425225) is 3-(4-bromophenyl)-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-bromophenyl)-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-bromophenyl)-4H-1,2-oxazol-5-one is O=C1CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of 3-(4-bromophenyl)-4H-1,2-oxazol-5-one?
The InChIKey is JPMNDFJHGHYGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c10-7-3-1-6(2-4-7)8-5-9(12)13-11-8/h1-4H,5H2.
What are the key properties of 3-(4-bromophenyl)-4H-1,2-oxazol-5-one?
3-(4-bromophenyl)-4H-1,2-oxazol-5-one has a molecular weight of 240.06 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4H-1,2-oxazol-5-one is sourced from PubChem (CID 53425225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).