4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

C12H10Br2N2O3 — CID 114018570

IUPAC4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2ccc(Br)cc2Br)o1
InChIInChI=1S/C12H10Br2N2O3/c13-7-4-5-8(9(14)6-7)12-16-15-10(19-12)2-1-3-11(17)18/h4-6H,1-3H2,(H,17,18)
InChIKeyUPJOMZAKCWAAGM-UHFFFAOYSA-N
MW390.03 g/mol
LogP3.67
Rot. Bonds5

About 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 114018570) has the molecular formula C12H10Br2N2O3 and a molecular weight of 390.03 g/mol. Its IUPAC name is 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID114018570
Molecular FormulaC12H10Br2N2O3
Molecular Weight390.03 g/mol
Exact Mass387.91
IUPAC Name4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2ccc(Br)cc2Br)o1
InChIInChI=1S/C12H10Br2N2O3/c13-7-4-5-8(9(14)6-7)12-16-15-10(19-12)2-1-3-11(17)18/h4-6H,1-3H2,(H,17,18)
InChIKeyUPJOMZAKCWAAGM-UHFFFAOYSA-N
XLogP3.67
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.03
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 107940450
4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930125
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 107940461
4-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929342
4-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 81296148
4-[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929249
4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930127
4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 80537709
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
4-[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929793
4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 107940452
4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 113439442

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 114018570) is 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(-c2ccc(Br)cc2Br)o1.
What is the InChIKey of 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is UPJOMZAKCWAAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O3/c13-7-4-5-8(9(14)6-7)12-16-15-10(19-12)2-1-3-11(17)18/h4-6H,1-3H2,(H,17,18).
What are the key properties of 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 390.03 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 114018570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).