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

C15H11N3O4 — CID 173164870

IUPAC3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1noc(-c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)n1
InChIInChI=1S/C15H11N3O4/c1-10-16-15(22-17-10)11-3-2-4-14(9-11)21-13-7-5-12(6-8-13)18(19)20/h2-9H,1H3
InChIKeyXJPQFPORORJTDW-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.75
Rot. Bonds4

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

3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 173164870) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
PubChem CID173164870
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1noc(-c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)n1
InChIInChI=1S/C15H11N3O4/c1-10-16-15(22-17-10)11-3-2-4-14(9-11)21-13-7-5-12(6-8-13)18(19)20/h2-9H,1H3
InChIKeyXJPQFPORORJTDW-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-3-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole
CID 15429346
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46052852
1-chloro-3-(4-nitrophenoxy)benzene
CID 16815
4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate
CID 7371151
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
5-(4-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 25254807
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908
1,6-bis(4-nitrophenoxy)naphthalene
CID 54368809

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole (CID 173164870) is 3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole is Cc1noc(-c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)n1.
What is the InChIKey of 3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is XJPQFPORORJTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-10-16-15(22-17-10)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 3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole?
3-methyl-5-[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 3-methyl-5-[3-(4-nitrophenoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 173164870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).