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

C16H13N3O5 — CID 699725

IUPAC5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(OCc2nc(-c3cccc([N+](=O)[O-])c3)no2)c1
InChIInChI=1S/C16H13N3O5/c1-22-13-6-3-7-14(9-13)23-10-15-17-16(18-24-15)11-4-2-5-12(8-11)19(20)21/h2-9H,10H2,1H3
InChIKeyRUHMTBMGXPNEQR-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.23
Rot. Bonds6

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

5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 699725) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID699725
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(OCc2nc(-c3cccc([N+](=O)[O-])c3)no2)c1
InChIInChI=1S/C16H13N3O5/c1-22-13-6-3-7-14(9-13)23-10-15-17-16(18-24-15)11-4-2-5-12(8-11)19(20)21/h2-9H,10H2,1H3
InChIKeyRUHMTBMGXPNEQR-UHFFFAOYSA-N
XLogP3.23
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.23
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 5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (CID 699725) is 5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is COc1cccc(OCc2nc(-c3cccc([N+](=O)[O-])c3)no2)c1.
What is the InChIKey of 5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is RUHMTBMGXPNEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-22-13-6-3-7-14(9-13)23-10-15-17-16(18-24-15)11-4-2-5-12(8-11)19(20)21/h2-9H,10H2,1H3.
What are the key properties of 5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 327.30 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenoxy)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 699725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).