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

C9H7BrN2O2 — CID 28693396

IUPAC3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one
SMILESCn1c(-c2ccc(Br)cc2)noc1=O
InChIInChI=1S/C9H7BrN2O2/c1-12-8(11-14-9(12)13)6-2-4-7(10)5-3-6/h2-5H,1H3
InChIKeyGSKCZCYWZNSXMO-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.80
Rot. Bonds1

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

3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one (PubChem CID 28693396) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one
PubChem CID28693396
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one
SMILESCn1c(-c2ccc(Br)cc2)noc1=O
InChIInChI=1S/C9H7BrN2O2/c1-12-8(11-14-9(12)13)6-2-4-7(10)5-3-6/h2-5H,1H3
InChIKeyGSKCZCYWZNSXMO-UHFFFAOYSA-N
XLogP1.80
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one (CID 28693396) is 3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one is Cn1c(-c2ccc(Br)cc2)noc1=O.
What is the InChIKey of 3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one?
The InChIKey is GSKCZCYWZNSXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-12-8(11-14-9(12)13)6-2-4-7(10)5-3-6/h2-5H,1H3.
What are the key properties of 3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one?
3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 255.07 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 28693396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).