2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole

C8H2ClF3N4O3 — CID 175933339

IUPAC2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)nc1-c1nnco1
InChIInChI=1S/C8H2ClF3N4O3/c9-6-3(8(10,11)12)1-4(16(17)18)5(14-6)7-15-13-2-19-7/h1-2H
InChIKeyVWPSHGUXGWQCLR-UHFFFAOYSA-N
MW294.58 g/mol
LogP2.71
Rot. Bonds2

About 2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole

2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole (PubChem CID 175933339) has the molecular formula C8H2ClF3N4O3 and a molecular weight of 294.58 g/mol. Its IUPAC name is 2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole
PubChem CID175933339
Molecular FormulaC8H2ClF3N4O3
Molecular Weight294.58 g/mol
Exact Mass293.98
IUPAC Name2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)nc1-c1nnco1
InChIInChI=1S/C8H2ClF3N4O3/c9-6-3(8(10,11)12)1-4(16(17)18)5(14-6)7-15-13-2-19-7/h1-2H
InChIKeyVWPSHGUXGWQCLR-UHFFFAOYSA-N
XLogP2.71
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole (CID 175933339) is 2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)nc1-c1nnco1.
What is the InChIKey of 2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole?
The InChIKey is VWPSHGUXGWQCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF3N4O3/c9-6-3(8(10,11)12)1-4(16(17)18)5(14-6)7-15-13-2-19-7/h1-2H.
What are the key properties of 2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole?
2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 294.58 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 175933339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).