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

C12H17N3O5 — CID 67909616

IUPACoxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2=CCCNC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C10H15N3O.C2H2O4/c1-7(2)9-12-10(14-13-9)8-4-3-5-11-6-8;3-1(4)2(5)6/h4,7,11H,3,5-6H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBOVHTZJTSKLVAJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.73
Rot. Bonds2

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

oxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole (PubChem CID 67909616) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is oxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Nameoxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
PubChem CID67909616
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Nameoxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole
SMILESCC(C)c1noc(C2=CCCNC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C10H15N3O.C2H2O4/c1-7(2)9-12-10(14-13-9)8-4-3-5-11-6-8;3-1(4)2(5)6/h4,7,11H,3,5-6H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBOVHTZJTSKLVAJ-UHFFFAOYSA-N
XLogP0.73
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.73
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 oxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of oxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole (CID 67909616) is oxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for oxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for oxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole is CC(C)c1noc(C2=CCCNC2)n1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole?
The InChIKey is BOVHTZJTSKLVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O.C2H2O4/c1-7(2)9-12-10(14-13-9)8-4-3-5-11-6-8;3-1(4)2(5)6/h4,7,11H,3,5-6H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole?
oxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole has a molecular weight of 283.28 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 67909616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).