5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one

C8H6ClN3O2 — CID 90010572

IUPAC5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one
SMILESCn1nc(-c2ccncc2Cl)oc1=O
InChIInChI=1S/C8H6ClN3O2/c1-12-8(13)14-7(11-12)5-2-3-10-4-6(5)9/h2-4H,1H3
InChIKeyWHHIXOUMVROAQN-UHFFFAOYSA-N
MW211.61 g/mol
LogP1.09
Rot. Bonds1

About 5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one

5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one (PubChem CID 90010572) has the molecular formula C8H6ClN3O2 and a molecular weight of 211.61 g/mol. Its IUPAC name is 5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one
PubChem CID90010572
Molecular FormulaC8H6ClN3O2
Molecular Weight211.61 g/mol
Exact Mass211.01
IUPAC Name5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one
SMILESCn1nc(-c2ccncc2Cl)oc1=O
InChIInChI=1S/C8H6ClN3O2/c1-12-8(13)14-7(11-12)5-2-3-10-4-6(5)9/h2-4H,1H3
InChIKeyWHHIXOUMVROAQN-UHFFFAOYSA-N
XLogP1.09
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one (CID 90010572) is 5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one is Cn1nc(-c2ccncc2Cl)oc1=O.
What is the InChIKey of 5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one?
The InChIKey is WHHIXOUMVROAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2/c1-12-8(13)14-7(11-12)5-2-3-10-4-6(5)9/h2-4H,1H3.
What are the key properties of 5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one?
5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one has a molecular weight of 211.61 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-pyridinyl)-3-methyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90010572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).