3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole

C18H13Cl2N4O2+ — CID 2781720

IUPAC3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1-c1noc(C[n+]2ccccc2)n1
InChIInChI=1S/C18H13Cl2N4O2/c1-11-15(17(22-25-11)16-12(19)6-5-7-13(16)20)18-21-14(26-23-18)10-24-8-3-2-4-9-24/h2-9H,10H2,1H3/q+1
InChIKeyYSSFVWLHWOWHPY-UHFFFAOYSA-N
MW388.23 g/mol
LogP4.34
Rot. Bonds4

About 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole

3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 2781720) has the molecular formula C18H13Cl2N4O2+ and a molecular weight of 388.23 g/mol. Its IUPAC name is 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID2781720
Molecular FormulaC18H13Cl2N4O2+
Molecular Weight388.23 g/mol
Exact Mass387.04
IUPAC Name3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1-c1noc(C[n+]2ccccc2)n1
InChIInChI=1S/C18H13Cl2N4O2/c1-11-15(17(22-25-11)16-12(19)6-5-7-13(16)20)18-21-14(26-23-18)10-24-8-3-2-4-9-24/h2-9H,10H2,1H3/q+1
InChIKeyYSSFVWLHWOWHPY-UHFFFAOYSA-N
XLogP4.34
TPSA68.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole (CID 2781720) is 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole is Cc1onc(-c2c(Cl)cccc2Cl)c1-c1noc(C[n+]2ccccc2)n1.
What is the InChIKey of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is YSSFVWLHWOWHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N4O2/c1-11-15(17(22-25-11)16-12(19)6-5-7-13(16)20)18-21-14(26-23-18)10-24-8-3-2-4-9-24/h2-9H,10H2,1H3/q+1.
What are the key properties of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole?
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 388.23 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-1-ium-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2781720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).