3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid

C12H12BrN3O3 — CID 103500622

IUPAC3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc(-c2cncc(Br)c2)no1
InChIInChI=1S/C12H12BrN3O3/c1-6(7(2)12(17)18)11-15-10(16-19-11)8-3-9(13)5-14-4-8/h3-7H,1-2H3,(H,17,18)
InChIKeyZBWHCWKMGIKCDU-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.72
Rot. Bonds4

About 3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid

3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid (PubChem CID 103500622) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
PubChem CID103500622
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc(-c2cncc(Br)c2)no1
InChIInChI=1S/C12H12BrN3O3/c1-6(7(2)12(17)18)11-15-10(16-19-11)8-3-9(13)5-14-4-8/h3-7H,1-2H3,(H,17,18)
InChIKeyZBWHCWKMGIKCDU-UHFFFAOYSA-N
XLogP2.72
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 107917960
(1S)-2-amino-1-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107837133
3-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 106847684
3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526135
(5-bromo-3-pyridinyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065034
3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103552103
5-(5-bromo-3-pyridinyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 59758751
2-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 103500486
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid
CID 28979301
(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66424909
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345367
4-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676829

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid (CID 103500622) is 3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid is CC(C(=O)O)C(C)c1nc(-c2cncc(Br)c2)no1.
What is the InChIKey of 3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The InChIKey is ZBWHCWKMGIKCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-6(7(2)12(17)18)11-15-10(16-19-11)8-3-9(13)5-14-4-8/h3-7H,1-2H3,(H,17,18).
What are the key properties of 3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid has a molecular weight of 326.15 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid is sourced from PubChem (CID 103500622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).