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

C8H5BrN2O2 — CID 135741322

IUPAC3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2)no1
InChIInChI=1S/C8H5BrN2O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)
InChIKeyINJVJPDDSBYUMW-UHFFFAOYSA-N
MW241.04 g/mol
LogP1.79
Rot. Bonds1

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

3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one (PubChem CID 135741322) has the molecular formula C8H5BrN2O2 and a molecular weight of 241.04 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one
PubChem CID135741322
Molecular FormulaC8H5BrN2O2
Molecular Weight241.04 g/mol
Exact Mass239.95
IUPAC Name3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2)no1
InChIInChI=1S/C8H5BrN2O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)
InChIKeyINJVJPDDSBYUMW-UHFFFAOYSA-N
XLogP1.79
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenyl-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135418577
3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-ol
CID 135480523
3-(3-Bromophenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135988487
3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-ol
CID 136165594
N'-(Acetyloxy)-4-bromobenzenecarboximidamide
CID 5363954
3-(4-Methylphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135442560
3-(2-Bromophenyl)-1,2,4-oxadiazol-5(4H)-one
CID 136165589
3-(3,4-Difluorophenyl)-1,2,4-oxadiazol-5(4H)-one
CID 136165546
3-(3-Bromo-4-fluorophenyl)-1,2,4-oxadiazol-5(4H)-one
CID 136323033
3-(2-Fluorophenyl)-1,2,4-oxadiazol-5(4H)-one
CID 136633790
6-(4-bromophenyl)-1H-1,3,5-triazine-2,4-dione
CID 10778277
3-[4-Bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5(4H)-one
CID 136185368

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one (CID 135741322) is 3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(Br)cc2)no1.
What is the InChIKey of 3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one?
The InChIKey is INJVJPDDSBYUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12).
What are the key properties of 3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one?
3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one has a molecular weight of 241.04 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135741322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).