5-butyl-1,3,4-oxadiazole-2-carboxylic acid

C7H10N2O3 — CID 112619580

IUPAC5-butyl-1,3,4-oxadiazole-2-carboxylic acid
SMILESCCCCc1nnc(C(=O)O)o1
InChIInChI=1S/C7H10N2O3/c1-2-3-4-5-8-9-6(12-5)7(10)11/h2-4H2,1H3,(H,10,11)
InChIKeyWXWWZIRAAZYCLE-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.11
Rot. Bonds4

About 5-butyl-1,3,4-oxadiazole-2-carboxylic acid

5-butyl-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 112619580) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 5-butyl-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID112619580
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name5-butyl-1,3,4-oxadiazole-2-carboxylic acid
SMILESCCCCc1nnc(C(=O)O)o1
InChIInChI=1S/C7H10N2O3/c1-2-3-4-5-8-9-6(12-5)7(10)11/h2-4H2,1H3,(H,10,11)
InChIKeyWXWWZIRAAZYCLE-UHFFFAOYSA-N
XLogP1.11
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619621
methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960722
ethyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960778
ethyl 5-octyl-1,3,4-oxadiazole-2-carboxylate
CID 112619344
5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82128802
5-(2-phenoxyethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619546
methyl 5-(3-methoxypropyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619032
5-(2,3,3-trimethylbutyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619564
4-(5-ethyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 60911431
N-pentyl-5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393441
2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 81436105
5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82131772

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-butyl-1,3,4-oxadiazole-2-carboxylic acid (CID 112619580) is 5-butyl-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-butyl-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-butyl-1,3,4-oxadiazole-2-carboxylic acid is CCCCc1nnc(C(=O)O)o1.
What is the InChIKey of 5-butyl-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is WXWWZIRAAZYCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-2-3-4-5-8-9-6(12-5)7(10)11/h2-4H2,1H3,(H,10,11).
What are the key properties of 5-butyl-1,3,4-oxadiazole-2-carboxylic acid?
5-butyl-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 170.17 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 112619580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).