3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole

C16H10Cl2N4O5 — CID 155924553

IUPAC3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(CCc2nc(-c3ccc(Cl)c(Cl)c3)no2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H10Cl2N4O5/c17-13-3-2-10(7-14(13)18)16-19-15(27-20-16)4-1-9-5-11(21(23)24)8-12(6-9)22(25)26/h2-3,5-8H,1,4H2
InChIKeyCSHMVHDIVFKKEB-UHFFFAOYSA-N
MW409.19 g/mol
LogP4.64
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole

3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole (PubChem CID 155924553) has the molecular formula C16H10Cl2N4O5 and a molecular weight of 409.19 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole
PubChem CID155924553
Molecular FormulaC16H10Cl2N4O5
Molecular Weight409.19 g/mol
Exact Mass408.00
IUPAC Name3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(CCc2nc(-c3ccc(Cl)c(Cl)c3)no2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H10Cl2N4O5/c17-13-3-2-10(7-14(13)18)16-19-15(27-20-16)4-1-9-5-11(21(23)24)8-12(6-9)22(25)26/h2-3,5-8H,1,4H2
InChIKeyCSHMVHDIVFKKEB-UHFFFAOYSA-N
XLogP4.64
TPSA125.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.19
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 24682191
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 17437571
5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 13104110
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389
5-[(4-chloro-3-nitrophenyl)methyl]-3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazole
CID 162730926
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
3-(3,4-dichlorophenyl)-5-(4-pyrrolidin-1-ylbutyl)-1,2,4-oxadiazole
CID 154631731
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine
CID 133295463
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115565498
[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate
CID 91320388

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole (CID 155924553) is 3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole is O=[N+]([O-])c1cc(CCc2nc(-c3ccc(Cl)c(Cl)c3)no2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole?
The InChIKey is CSHMVHDIVFKKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N4O5/c17-13-3-2-10(7-14(13)18)16-19-15(27-20-16)4-1-9-5-11(21(23)24)8-12(6-9)22(25)26/h2-3,5-8H,1,4H2.
What are the key properties of 3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole?
3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole has a molecular weight of 409.19 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-[2-(3,5-dinitrophenyl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 155924553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).