2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole

C13H7N5O5 — CID 14385884

IUPAC2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nnc(-c3ccncc3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7N5O5/c19-17(20)10-5-9(6-11(7-10)18(21)22)13-16-15-12(23-13)8-1-3-14-4-2-8/h1-7H
InChIKeyBQCCQBYPAQXLOQ-UHFFFAOYSA-N
MW313.23 g/mol
LogP2.62
Rot. Bonds4

About 2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole

2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 14385884) has the molecular formula C13H7N5O5 and a molecular weight of 313.23 g/mol. Its IUPAC name is 2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID14385884
Molecular FormulaC13H7N5O5
Molecular Weight313.23 g/mol
Exact Mass313.04
IUPAC Name2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nnc(-c3ccncc3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7N5O5/c19-17(20)10-5-9(6-11(7-10)18(21)22)13-16-15-12(23-13)8-1-3-14-4-2-8/h1-7H
InChIKeyBQCCQBYPAQXLOQ-UHFFFAOYSA-N
XLogP2.62
TPSA138.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-Nitrophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 1467913
4-(5-Phenyl-1,3,4-oxadiazol-2-yl)pyridine
CID 731741
N-[(E)-(4-nitrophenyl)methylideneamino]-5-pyridin-4-yl-1,3,4-oxadiazol-2-amine
CID 14489592
2-[5-methyl-3-(4-nitrophenyl)-4H-1,2-oxazol-5-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 16682630
2-[(3,5-Dinitrophenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 86301552
2-[3-(4-Nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 90643435
(E)-1-(4-nitrophenyl)-N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methanimine
CID 155563162
1-(3-Nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2054984
4-[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]pyridine
CID 793755
2-(5-Pyridin-4-yl-1,3,4-oxadiazol-2-yl)aniline
CID 6461912
2-Cyclohexyl-5-pyridin-4-yl-1,3,4-oxadiazole
CID 863679
4-[5-(2-Nitrophenyl)-1,3,4-oxadiazol-2-yl]pyridine
CID 4321334

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole (CID 14385884) is 2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole is O=[N+]([O-])c1cc(-c2nnc(-c3ccncc3)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is BQCCQBYPAQXLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5O5/c19-17(20)10-5-9(6-11(7-10)18(21)22)13-16-15-12(23-13)8-1-3-14-4-2-8/h1-7H.
What are the key properties of 2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole?
2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 313.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dinitrophenyl)-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 14385884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).