3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole

C17H15N3O5 — CID 870347

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC
InChIInChI=1S/C17H15N3O5/c1-23-14-8-3-11(9-15(14)24-2)10-16-18-17(25-19-16)12-4-6-13(7-5-12)20(21)22/h3-9H,10H2,1-2H3
InChIKeyITJQWAPFYOTFMJ-UHFFFAOYSA-N
MW341.32 g/mol
LogP3.25
Rot. Bonds6

About 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole

3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 870347) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID870347
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC
InChIInChI=1S/C17H15N3O5/c1-23-14-8-3-11(9-15(14)24-2)10-16-18-17(25-19-16)12-4-6-13(7-5-12)20(21)22/h3-9H,10H2,1-2H3
InChIKeyITJQWAPFYOTFMJ-UHFFFAOYSA-N
XLogP3.25
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole (CID 870347) is 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole is COc1ccc(Cc2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is ITJQWAPFYOTFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-23-14-8-3-11(9-15(14)24-2)10-16-18-17(25-19-16)12-4-6-13(7-5-12)20(21)22/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole?
3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 341.32 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 870347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).