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

C13H19N3O5 — CID 67909608

IUPAC3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
SMILESCCCCc1noc(C2=CCCNC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C11H17N3O.C2H2O4/c1-2-3-6-10-13-11(15-14-10)9-5-4-7-12-8-9;3-1(4)2(5)6/h5,12H,2-4,6-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyICCHDLSAWNAEIG-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.94
Rot. Bonds4

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

3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid (PubChem CID 67909608) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

Compound Name3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
PubChem CID67909608
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
SMILESCCCCc1noc(C2=CCCNC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C11H17N3O.C2H2O4/c1-2-3-6-10-13-11(15-14-10)9-5-4-7-12-8-9;3-1(4)2(5)6/h5,12H,2-4,6-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyICCHDLSAWNAEIG-UHFFFAOYSA-N
XLogP0.94
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.94
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-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The IUPAC name of 3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid (CID 67909608) is 3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid.
What is the SMILES notation for 3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The canonical SMILES for 3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid is CCCCc1noc(C2=CCCNC2)n1.O=C(O)C(=O)O.
What is the InChIKey of 3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The InChIKey is ICCHDLSAWNAEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.C2H2O4/c1-2-3-6-10-13-11(15-14-10)9-5-4-7-12-8-9;3-1(4)2(5)6/h5,12H,2-4,6-8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid has a molecular weight of 297.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 67909608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).