4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid

C6H7BrN2O3 — CID 82389565

IUPAC4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid
SMILESO=C(O)CCCc1nc(Br)no1
InChIInChI=1S/C6H7BrN2O3/c7-6-8-4(12-9-6)2-1-3-5(10)11/h1-3H2,(H,10,11)
InChIKeyQBQRHJNGEKVGJH-UHFFFAOYSA-N
MW235.04 g/mol
LogP1.24
Rot. Bonds4

About 4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid

4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid (PubChem CID 82389565) has the molecular formula C6H7BrN2O3 and a molecular weight of 235.04 g/mol. Its IUPAC name is 4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid
PubChem CID82389565
Molecular FormulaC6H7BrN2O3
Molecular Weight235.04 g/mol
Exact Mass233.96
IUPAC Name4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid
SMILESO=C(O)CCCc1nc(Br)no1
InChIInChI=1S/C6H7BrN2O3/c7-6-8-4(12-9-6)2-1-3-5(10)11/h1-3H2,(H,10,11)
InChIKeyQBQRHJNGEKVGJH-UHFFFAOYSA-N
XLogP1.24
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.04
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 63892563
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 65390511
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65130840
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentanoic acid
CID 43446819
4-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 43627834
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65139161
5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 107915268
4-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 116744207
4-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 116744159
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 62691705
5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 62502007
5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 62596472

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid?
The IUPAC name of 4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid (CID 82389565) is 4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid.
What is the SMILES notation for 4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid?
The canonical SMILES for 4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid is O=C(O)CCCc1nc(Br)no1.
What is the InChIKey of 4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid?
The InChIKey is QBQRHJNGEKVGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O3/c7-6-8-4(12-9-6)2-1-3-5(10)11/h1-3H2,(H,10,11).
What are the key properties of 4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid?
4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid has a molecular weight of 235.04 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid is sourced from PubChem (CID 82389565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).