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

C11H9N3O3 — CID 2806329

IUPAC2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(C3CC3)o2)c1
InChIInChI=1S/C11H9N3O3/c15-14(16)9-3-1-2-8(6-9)11-13-12-10(17-11)7-4-5-7/h1-3,6-7H,4-5H2
InChIKeyQNZAUEWWRKRHIE-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.52
Rot. Bonds3

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

2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 2806329) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
PubChem CID2806329
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(C3CC3)o2)c1
InChIInChI=1S/C11H9N3O3/c15-14(16)9-3-1-2-8(6-9)11-13-12-10(17-11)7-4-5-7/h1-3,6-7H,4-5H2
InChIKeyQNZAUEWWRKRHIE-UHFFFAOYSA-N
XLogP2.52
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.52
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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Related Compounds

2-(3-Nitro-phenyl)-5-phenyl-(1,3,4)oxadiazole
CID 577329
2-(Methylthio)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 697450
2-(4-Nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 826997
5-(3-Nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 676499
2-(2-Nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 5150389
2,5-Bis-(4-nitro-phenyl)-(1,3,4)oxadiazole
CID 13971
2-Methyl-5-(4-nitro-phenyl)-(1,3,4)oxadiazole
CID 540416
2-(4-Nitrophenyl)-1,3,4-oxadiazole
CID 683939
5-tert-Butyl-2-(3-(nitrophenyl)-1,3,4-oxadiazole
CID 730641
2,5-Bis(3-nitrophenyl)-1,3,4-oxadiazole
CID 1715369
2-(2-Fluorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781492
2-(4-Methylphenyl)-5-(4-nitrobenzyl)-1,3,4-oxadiazole
CID 16193671

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole (CID 2806329) is 2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(-c2nnc(C3CC3)o2)c1.
What is the InChIKey of 2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is QNZAUEWWRKRHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c15-14(16)9-3-1-2-8(6-9)11-13-12-10(17-11)7-4-5-7/h1-3,6-7H,4-5H2.
What are the key properties of 2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole?
2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 231.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-(3-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2806329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).