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

C8H12N2O3 — CID 67631621

IUPAC5-pentyl-1,3,4-oxadiazole-2-carboxylic acid
SMILESCCCCCc1nnc(C(=O)O)o1
InChIInChI=1S/C8H12N2O3/c1-2-3-4-5-6-9-10-7(13-6)8(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyZJUCPSFWQYZKAK-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.50
Rot. Bonds5

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

5-pentyl-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 67631621) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-pentyl-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-pentyl-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID67631621
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name5-pentyl-1,3,4-oxadiazole-2-carboxylic acid
SMILESCCCCCc1nnc(C(=O)O)o1
InChIInChI=1S/C8H12N2O3/c1-2-3-4-5-6-9-10-7(13-6)8(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyZJUCPSFWQYZKAK-UHFFFAOYSA-N
XLogP1.50
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-pentyl-1,3,4-oxadiazole-2-carboxylic acid (CID 67631621) is 5-pentyl-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-pentyl-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-pentyl-1,3,4-oxadiazole-2-carboxylic acid is CCCCCc1nnc(C(=O)O)o1.
What is the InChIKey of 5-pentyl-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is ZJUCPSFWQYZKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-3-4-5-6-9-10-7(13-6)8(11)12/h2-5H2,1H3,(H,11,12).
What are the key properties of 5-pentyl-1,3,4-oxadiazole-2-carboxylic acid?
5-pentyl-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 67631621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).