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

C13H16N2O4 — CID 65330890

IUPAC6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1c1nc(C2CCCO2)no1
InChIInChI=1S/C13H16N2O4/c16-13(17)9-5-2-1-4-8(9)12-14-11(15-19-12)10-6-3-7-18-10/h1-2,8-10H,3-7H2,(H,16,17)
InChIKeyZRZQFQBTXIGIPO-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.06
Rot. Bonds3

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

6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 65330890) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID65330890
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1c1nc(C2CCCO2)no1
InChIInChI=1S/C13H16N2O4/c16-13(17)9-5-2-1-4-8(9)12-14-11(15-19-12)10-6-3-7-18-10/h1-2,8-10H,3-7H2,(H,16,17)
InChIKeyZRZQFQBTXIGIPO-UHFFFAOYSA-N
XLogP2.06
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (CID 65330890) is 6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1c1nc(C2CCCO2)no1.
What is the InChIKey of 6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZRZQFQBTXIGIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-13(17)9-5-2-1-4-8(9)12-14-11(15-19-12)10-6-3-7-18-10/h1-2,8-10H,3-7H2,(H,16,17).
What are the key properties of 6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 65330890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).