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

C11H11N3O3 — CID 4212612

IUPAC5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H11N3O3/c1-2-4-10-12-11(17-13-10)8-5-3-6-9(7-8)14(15)16/h3,5-7H,2,4H2,1H3
InChIKeyWJQSJKQHLVFMIJ-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.60
Rot. Bonds4

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

5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole (PubChem CID 4212612) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole
PubChem CID4212612
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H11N3O3/c1-2-4-10-12-11(17-13-10)8-5-3-6-9(7-8)14(15)16/h3,5-7H,2,4H2,1H3
InChIKeyWJQSJKQHLVFMIJ-UHFFFAOYSA-N
XLogP2.60
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitrophenyl)-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole (CID 4212612) is 5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole is CCCc1noc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole?
The InChIKey is WJQSJKQHLVFMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-2-4-10-12-11(17-13-10)8-5-3-6-9(7-8)14(15)16/h3,5-7H,2,4H2,1H3.
What are the key properties of 5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole?
5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole has a molecular weight of 233.23 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 4212612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).