3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium

C12H6Cl2N4O2 — CID 15253698

IUPAC3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(-c2cccnc2Cl)c1-c1cccnc1Cl
InChIInChI=1S/C12H6Cl2N4O2/c13-11-7(3-1-5-15-11)9-10(18(19)20-17-9)8-4-2-6-16-12(8)14/h1-6H
InChIKeyULFJFLRYPJMHNR-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.74
Rot. Bonds2

About 3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium

3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 15253698) has the molecular formula C12H6Cl2N4O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is 3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID15253698
Molecular FormulaC12H6Cl2N4O2
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(-c2cccnc2Cl)c1-c1cccnc1Cl
InChIInChI=1S/C12H6Cl2N4O2/c13-11-7(3-1-5-15-11)9-10(18(19)20-17-9)8-4-2-6-16-12(8)14/h1-6H
InChIKeyULFJFLRYPJMHNR-UHFFFAOYSA-N
XLogP2.74
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium (CID 15253698) is 3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium is [O-][n+]1onc(-c2cccnc2Cl)c1-c1cccnc1Cl.
What is the InChIKey of 3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is ULFJFLRYPJMHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N4O2/c13-11-7(3-1-5-15-11)9-10(18(19)20-17-9)8-4-2-6-16-12(8)14/h1-6H.
What are the key properties of 3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium?
3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 309.11 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-chloro-3-pyridinyl)-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 15253698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).