2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide

C12H12BrN3O2 — CID 156856559

IUPAC2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)c1noc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN3O2/c1-12(2,10(14)17)11-15-9(18-16-11)7-3-5-8(13)6-4-7/h3-6H,1-2H3,(H2,14,17)
InChIKeyDQECQNWSOWPOIX-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.26
Rot. Bonds3

About 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide

2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide (PubChem CID 156856559) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide
PubChem CID156856559
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)c1noc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C12H12BrN3O2/c1-12(2,10(14)17)11-15-9(18-16-11)7-3-5-8(13)6-4-7/h3-6H,1-2H3,(H2,14,17)
InChIKeyDQECQNWSOWPOIX-UHFFFAOYSA-N
XLogP2.26
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide?
The IUPAC name of 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide (CID 156856559) is 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide is CC(C)(C(N)=O)c1noc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide?
The InChIKey is DQECQNWSOWPOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-12(2,10(14)17)11-15-9(18-16-11)7-3-5-8(13)6-4-7/h3-6H,1-2H3,(H2,14,17).
What are the key properties of 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide?
2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide has a molecular weight of 310.15 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 156856559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).