3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid

C11H15N3O5 — CID 70362161

IUPAC3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
SMILESCCc1noc(C2=CCCNC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C9H13N3O.C2H2O4/c1-2-8-11-9(13-12-8)7-4-3-5-10-6-7;3-1(4)2(5)6/h4,10H,2-3,5-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyZHEQMJILNNZYEC-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.16
Rot. Bonds2

About 3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid

3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid (PubChem CID 70362161) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

Compound Name3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
PubChem CID70362161
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
SMILESCCc1noc(C2=CCCNC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C9H13N3O.C2H2O4/c1-2-8-11-9(13-12-8)7-4-3-5-10-6-7;3-1(4)2(5)6/h4,10H,2-3,5-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyZHEQMJILNNZYEC-UHFFFAOYSA-N
XLogP0.16
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The IUPAC name of 3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid (CID 70362161) is 3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid.
What is the SMILES notation for 3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The canonical SMILES for 3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid is CCc1noc(C2=CCCNC2)n1.O=C(O)C(=O)O.
What is the InChIKey of 3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The InChIKey is ZHEQMJILNNZYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O.C2H2O4/c1-2-8-11-9(13-12-8)7-4-3-5-10-6-7;3-1(4)2(5)6/h4,10H,2-3,5-6H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid has a molecular weight of 269.26 g/mol, XLogP of 0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 70362161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).