5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole

C15H11N3O4 — CID 15429346

IUPAC5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)no1
InChIInChI=1S/C15H11N3O4/c1-10-16-15(17-22-10)11-3-2-4-14(9-11)21-13-7-5-12(6-8-13)18(19)20/h2-9H,1H3
InChIKeyUZEQSRHAOUKWNG-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.75
Rot. Bonds4

About 5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole

5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 15429346) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
PubChem CID15429346
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)no1
InChIInChI=1S/C15H11N3O4/c1-10-16-15(17-22-10)11-3-2-4-14(9-11)21-13-7-5-12(6-8-13)18(19)20/h2-9H,1H3
InChIKeyUZEQSRHAOUKWNG-UHFFFAOYSA-N
XLogP3.75
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-3-[3-(4-methyl-3-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 70086748
3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 173164870
4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrobenzonitrile
CID 60503392
5-methyl-3-[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]-1,2,4-oxadiazole
CID 176625799
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 60503233
5-methoxy-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-nitroaniline
CID 172677976
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
3-(3-bromophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 2992554
5-(2,4-dinitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895313

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole (CID 15429346) is 5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole is Cc1nc(-c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)no1.
What is the InChIKey of 5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is UZEQSRHAOUKWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-10-16-15(17-22-10)11-3-2-4-14(9-11)21-13-7-5-12(6-8-13)18(19)20/h2-9H,1H3.
What are the key properties of 5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole?
5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 297.27 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 15429346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).