2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole

C18H17N3O3 — CID 2799934

IUPAC2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C18H17N3O3/c1-18(2,3)13-10-8-12(9-11-13)16-19-20-17(24-16)14-6-4-5-7-15(14)21(22)23/h4-11H,1-3H3
InChIKeyZLZKSHYLYILBDC-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.61
Rot. Bonds3

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

2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 2799934) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
PubChem CID2799934
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C18H17N3O3/c1-18(2,3)13-10-8-12(9-11-13)16-19-20-17(24-16)14-6-4-5-7-15(14)21(22)23/h4-11H,1-3H3
InChIKeyZLZKSHYLYILBDC-UHFFFAOYSA-N
XLogP4.61
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.61
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 2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole (CID 2799934) is 2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is ZLZKSHYLYILBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-18(2,3)13-10-8-12(9-11-13)16-19-20-17(24-16)14-6-4-5-7-15(14)21(22)23/h4-11H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole?
2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 323.35 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-(2-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2799934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).