1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone

C15H11Cl2N3O2 — CID 27567031

IUPAC1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2nc(Cl)ccc2Cl)O[C@@H]1c1ccccc1
InChIInChI=1S/C15H11Cl2N3O2/c1-9(21)20-15(10-5-3-2-4-6-10)22-14(19-20)13-11(16)7-8-12(17)18-13/h2-8,15H,1H3/t15-/m1/s1
InChIKeyIIRHEKKOUWWLKG-OAHLLOKOSA-N
MW336.18 g/mol
LogP3.63
Rot. Bonds2

About 1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 27567031) has the molecular formula C15H11Cl2N3O2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID27567031
Molecular FormulaC15H11Cl2N3O2
Molecular Weight336.18 g/mol
Exact Mass335.02
IUPAC Name1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2nc(Cl)ccc2Cl)O[C@@H]1c1ccccc1
InChIInChI=1S/C15H11Cl2N3O2/c1-9(21)20-15(10-5-3-2-4-6-10)22-14(19-20)13-11(16)7-8-12(17)18-13/h2-8,15H,1H3/t15-/m1/s1
InChIKeyIIRHEKKOUWWLKG-OAHLLOKOSA-N
XLogP3.63
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 27567031) is 1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2nc(Cl)ccc2Cl)O[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is IIRHEKKOUWWLKG-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2/c1-9(21)20-15(10-5-3-2-4-6-10)22-14(19-20)13-11(16)7-8-12(17)18-13/h2-8,15H,1H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 336.18 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-5-(3,6-dichloro-2-pyridinyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 27567031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).