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

C12H13N3O3 — CID 730641

IUPAC2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H13N3O3/c1-12(2,3)11-14-13-10(18-11)8-5-4-6-9(7-8)15(16)17/h4-7H,1-3H3
InChIKeyQPPURQMJPACJCL-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.94
Rot. Bonds2

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

2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 730641) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
PubChem CID730641
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H13N3O3/c1-12(2,3)11-14-13-10(18-11)8-5-4-6-9(7-8)15(16)17/h4-7H,1-3H3
InChIKeyQPPURQMJPACJCL-UHFFFAOYSA-N
XLogP2.94
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.94
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-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole (CID 730641) is 2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole is CC(C)(C)c1nnc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is QPPURQMJPACJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-12(2,3)11-14-13-10(18-11)8-5-4-6-9(7-8)15(16)17/h4-7H,1-3H3.
What are the key properties of 2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole?
2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 247.25 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(3-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 730641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).