3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

C13H13Cl2N3O2 — CID 79780846

IUPAC3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCC(=O)C(c1nc(-c2ncc(Cl)cc2Cl)no1)C(C)C
InChIInChI=1S/C13H13Cl2N3O2/c1-6(2)10(7(3)19)13-17-12(18-20-13)11-9(15)4-8(14)5-16-11/h4-6,10H,1-3H3
InChIKeyXWKGAOCDUCWUGX-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.77
Rot. Bonds4

About 3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one

3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (PubChem CID 79780846) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
PubChem CID79780846
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
SMILESCC(=O)C(c1nc(-c2ncc(Cl)cc2Cl)no1)C(C)C
InChIInChI=1S/C13H13Cl2N3O2/c1-6(2)10(7(3)19)13-17-12(18-20-13)11-9(15)4-8(14)5-16-11/h4-6,10H,1-3H3
InChIKeyXWKGAOCDUCWUGX-UHFFFAOYSA-N
XLogP3.77
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The IUPAC name of 3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one (CID 79780846) is 3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one.
What is the SMILES notation for 3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The canonical SMILES for 3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is CC(=O)C(c1nc(-c2ncc(Cl)cc2Cl)no1)C(C)C.
What is the InChIKey of 3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
The InChIKey is XWKGAOCDUCWUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-6(2)10(7(3)19)13-17-12(18-20-13)11-9(15)4-8(14)5-16-11/h4-6,10H,1-3H3.
What are the key properties of 3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one?
3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one has a molecular weight of 314.17 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one is sourced from PubChem (CID 79780846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).