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

C13H13ClN2O3 — CID 55156555

IUPAC4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C13H13ClN2O3/c1-8(7-12(17)18)6-11-15-16-13(19-11)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyOIHNDPKWBWJGRR-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.04
Rot. Bonds5

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

4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid (PubChem CID 55156555) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
PubChem CID55156555
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C13H13ClN2O3/c1-8(7-12(17)18)6-11-15-16-13(19-11)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyOIHNDPKWBWJGRR-UHFFFAOYSA-N
XLogP3.04
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965355
3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butanoic acid
CID 66136486
4-[5-(2-chloro-6-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965353
4-[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965702
4-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid
CID 62965529
3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 79807918
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylbutanoic acid
CID 105353798
N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-methylpropanamide
CID 110321512
4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid
CID 82543182
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-ol
CID 112695503
3-methyl-4-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62963811
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
CID 81228990

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid (CID 55156555) is 4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid is CC(CC(=O)O)Cc1nnc(-c2ccccc2Cl)o1.
What is the InChIKey of 4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
The InChIKey is OIHNDPKWBWJGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8(7-12(17)18)6-11-15-16-13(19-11)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid?
4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid has a molecular weight of 280.71 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 55156555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).