2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole

C12H11Cl2N3O3 — CID 89189218

IUPAC2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole
SMILESCC1(C)OCC(c2nnc(-c3cnc(Cl)c(Cl)c3)o2)O1
InChIInChI=1S/C12H11Cl2N3O3/c1-12(2)18-5-8(20-12)11-17-16-10(19-11)6-3-7(13)9(14)15-4-6/h3-4,8H,5H2,1-2H3
InChIKeySRGWUYORSWTYPE-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.26
Rot. Bonds2

About 2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole

2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole (PubChem CID 89189218) has the molecular formula C12H11Cl2N3O3 and a molecular weight of 316.14 g/mol. Its IUPAC name is 2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole
PubChem CID89189218
Molecular FormulaC12H11Cl2N3O3
Molecular Weight316.14 g/mol
Exact Mass315.02
IUPAC Name2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole
SMILESCC1(C)OCC(c2nnc(-c3cnc(Cl)c(Cl)c3)o2)O1
InChIInChI=1S/C12H11Cl2N3O3/c1-12(2)18-5-8(20-12)11-17-16-10(19-11)6-3-7(13)9(14)15-4-6/h3-4,8H,5H2,1-2H3
InChIKeySRGWUYORSWTYPE-UHFFFAOYSA-N
XLogP3.26
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 139228906
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CID 8135274
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CID 8135275
CID 8135275
CID 155949460
CID 155949460
CID 54100008
CID 54100008
CID 58997442
CID 58997442
CID 58997474
CID 58997474
CID 71042905
CID 71042905
CID 71042908
CID 71042908
CID 77867716
CID 77867716
CID 89189159
CID 89189159
CID 89189217
CID 89189217

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole (CID 89189218) is 2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole is CC1(C)OCC(c2nnc(-c3cnc(Cl)c(Cl)c3)o2)O1.
What is the InChIKey of 2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole?
The InChIKey is SRGWUYORSWTYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O3/c1-12(2)18-5-8(20-12)11-17-16-10(19-11)6-3-7(13)9(14)15-4-6/h3-4,8H,5H2,1-2H3.
What are the key properties of 2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole?
2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole has a molecular weight of 316.14 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-3-pyridinyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 89189218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).