3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid

C14H19N3O5 — CID 18960880

IUPAC3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
SMILESCN1CCC=C(c2nc(C3CCC3)no2)C1.O=C(O)C(=O)O
InChIInChI=1S/C12H17N3O.C2H2O4/c1-15-7-3-6-10(8-15)12-13-11(14-16-12)9-4-2-5-9;3-1(4)2(5)6/h6,9H,2-5,7-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyRCSJHBQCFKPJAF-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.21
Rot. Bonds2

About 3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid

3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid (PubChem CID 18960880) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

Compound Name3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
PubChem CID18960880
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
SMILESCN1CCC=C(c2nc(C3CCC3)no2)C1.O=C(O)C(=O)O
InChIInChI=1S/C12H17N3O.C2H2O4/c1-15-7-3-6-10(8-15)12-13-11(14-16-12)9-4-2-5-9;3-1(4)2(5)6/h6,9H,2-5,7-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyRCSJHBQCFKPJAF-UHFFFAOYSA-N
XLogP1.21
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
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-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The IUPAC name of 3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid (CID 18960880) is 3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid.
What is the SMILES notation for 3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The canonical SMILES for 3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid is CN1CCC=C(c2nc(C3CCC3)no2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The InChIKey is RCSJHBQCFKPJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.C2H2O4/c1-15-7-3-6-10(8-15)12-13-11(14-16-12)9-4-2-5-9;3-1(4)2(5)6/h6,9H,2-5,7-8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid has a molecular weight of 309.32 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 18960880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).