3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid

C9H4Cl2N2O3 — CID 83395279

IUPAC3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C9H4Cl2N2O3/c10-5-2-1-4(3-6(5)11)7-12-8(9(14)15)16-13-7/h1-3H,(H,14,15)
InChIKeySXWLFOSIQQGOHJ-UHFFFAOYSA-N
MW259.05 g/mol
LogP2.74
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid

3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 83395279) has the molecular formula C9H4Cl2N2O3 and a molecular weight of 259.05 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid
PubChem CID83395279
Molecular FormulaC9H4Cl2N2O3
Molecular Weight259.05 g/mol
Exact Mass257.96
IUPAC Name3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C9H4Cl2N2O3/c10-5-2-1-4(3-6(5)11)7-12-8(9(14)15)16-13-7/h1-3H,(H,14,15)
InChIKeySXWLFOSIQQGOHJ-UHFFFAOYSA-N
XLogP2.74
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 57360994
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 25249929
3-(3-fluorophenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 69195463
3-(1-methylindol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 82378053
3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 81492192
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 81491827
5-(3,4-dichlorophenyl)-3-phenyl-1,2,4-oxadiazole
CID 704271
3-(3,4-dichlorophenyl)-5-ethenyl-1,2,4-oxadiazole
CID 81491984
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862
5-chloro-2-(3,4-dichlorophenyl)pyrimidine-4-carboxylic acid
CID 82168579
4-(3,4-dichlorophenyl)-3,5-dimethoxybenzoic acid
CID 16768707

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid (CID 83395279) is 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid is O=C(O)c1nc(-c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid?
The InChIKey is SXWLFOSIQQGOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2N2O3/c10-5-2-1-4(3-6(5)11)7-12-8(9(14)15)16-13-7/h1-3H,(H,14,15).
What are the key properties of 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid?
3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 259.05 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylic acid is sourced from PubChem (CID 83395279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).