6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid

C11H14N2O3 — CID 43150102

IUPAC6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCc1noc(C2CC=CCC2C(=O)O)n1
InChIInChI=1S/C11H14N2O3/c1-2-9-12-10(16-13-9)7-5-3-4-6-8(7)11(14)15/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)
InChIKeyZPDZOQUCTGBFTF-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.77
Rot. Bonds3

About 6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid

6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 43150102) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID43150102
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCc1noc(C2CC=CCC2C(=O)O)n1
InChIInChI=1S/C11H14N2O3/c1-2-9-12-10(16-13-9)7-5-3-4-6-8(7)11(14)15/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)
InChIKeyZPDZOQUCTGBFTF-UHFFFAOYSA-N
XLogP1.77
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid (CID 43150102) is 6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid is CCc1noc(C2CC=CCC2C(=O)O)n1.
What is the InChIKey of 6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZPDZOQUCTGBFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-9-12-10(16-13-9)7-5-3-4-6-8(7)11(14)15/h3-4,7-8H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43150102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).