3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole

C16H13N3O4 — CID 46052852

IUPAC3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C16H13N3O4/c1-2-22-14-8-6-11(7-9-14)15-17-16(23-18-15)12-4-3-5-13(10-12)19(20)21/h3-10H,2H2,1H3
InChIKeyBUJMCVZMTQXPQH-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.71
Rot. Bonds5

About 3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole

3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 46052852) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID46052852
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C16H13N3O4/c1-2-22-14-8-6-11(7-9-14)15-17-16(23-18-15)12-4-3-5-13(10-12)19(20)21/h3-10H,2H2,1H3
InChIKeyBUJMCVZMTQXPQH-UHFFFAOYSA-N
XLogP3.71
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.71
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

3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
CID 1295817
3-[3-[(2-methoxyphenyl)methoxy]phenyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 83285487
5-(4-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867105
3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075788
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
5-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 42851412
[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324976
5-[4-[(4-methoxyphenoxy)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19330837
5-ethoxy-2-(3-nitrophenyl)-1,3-oxazole
CID 132589107
5-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole (CID 46052852) is 3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole is CCOc1ccc(-c2noc(-c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is BUJMCVZMTQXPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-2-22-14-8-6-11(7-9-14)15-17-16(23-18-15)12-4-3-5-13(10-12)19(20)21/h3-10H,2H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole?
3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 311.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46052852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).