3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

C11H11ClN2O4 — CID 112572038

IUPAC3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2nc(Cl)no2)cc(OC)c1OC
InChIInChI=1S/C11H11ClN2O4/c1-15-7-4-6(10-13-11(12)14-18-10)5-8(16-2)9(7)17-3/h4-5H,1-3H3
InChIKeyMXIJIOWHTZMHFI-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.42
Rot. Bonds4

About 3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 112572038) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is 3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID112572038
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2nc(Cl)no2)cc(OC)c1OC
InChIInChI=1S/C11H11ClN2O4/c1-15-7-4-6(10-13-11(12)14-18-10)5-8(16-2)9(7)17-3/h4-5H,1-3H3
InChIKeyMXIJIOWHTZMHFI-UHFFFAOYSA-N
XLogP2.42
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (CID 112572038) is 3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2nc(Cl)no2)cc(OC)c1OC.
What is the InChIKey of 3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is MXIJIOWHTZMHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c1-15-7-4-6(10-13-11(12)14-18-10)5-8(16-2)9(7)17-3/h4-5H,1-3H3.
What are the key properties of 3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 270.67 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 112572038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).