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

C13H12Cl2N2O3 — CID 107917960

IUPAC3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc(-c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C13H12Cl2N2O3/c1-6(7(2)13(18)19)12-16-11(17-20-12)8-3-9(14)5-10(15)4-8/h3-7H,1-2H3,(H,18,19)
InChIKeyIMKYJEJHXOZRAS-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.87
Rot. Bonds4

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

3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid (PubChem CID 107917960) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
PubChem CID107917960
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc(-c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C13H12Cl2N2O3/c1-6(7(2)13(18)19)12-16-11(17-20-12)8-3-9(14)5-10(15)4-8/h3-7H,1-2H3,(H,18,19)
InChIKeyIMKYJEJHXOZRAS-UHFFFAOYSA-N
XLogP3.87
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid (CID 107917960) is 3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid is CC(C(=O)O)C(C)c1nc(-c2cc(Cl)cc(Cl)c2)no1.
What is the InChIKey of 3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The InChIKey is IMKYJEJHXOZRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c1-6(7(2)13(18)19)12-16-11(17-20-12)8-3-9(14)5-10(15)4-8/h3-7H,1-2H3,(H,18,19).
What are the key properties of 3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid has a molecular weight of 315.16 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid is sourced from PubChem (CID 107917960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).