5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium

C6H2Cl2N2O2 — CID 609389

IUPAC5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILES[O-][n+]1onc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C6H2Cl2N2O2/c7-3-1-5-6(2-4(3)8)10(11)12-9-5/h1-2H
InChIKeyRJNNGGZKQVUQPO-UHFFFAOYSA-N
MW205.00 g/mol
LogP1.77
Rot. Bonds

About 5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium

5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium (PubChem CID 609389) has the molecular formula C6H2Cl2N2O2 and a molecular weight of 205.00 g/mol. Its IUPAC name is 5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium.

Molecular Properties

Compound Name5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium
PubChem CID609389
Molecular FormulaC6H2Cl2N2O2
Molecular Weight205.00 g/mol
Exact Mass203.95
IUPAC Name5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILES[O-][n+]1onc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C6H2Cl2N2O2/c7-3-1-5-6(2-4(3)8)10(11)12-9-5/h1-2H
InChIKeyRJNNGGZKQVUQPO-UHFFFAOYSA-N
XLogP1.77
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.00
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_B(3)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The IUPAC name of 5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium (CID 609389) is 5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium.
What is the SMILES notation for 5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The canonical SMILES for 5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium is [O-][n+]1onc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The InChIKey is RJNNGGZKQVUQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2N2O2/c7-3-1-5-6(2-4(3)8)10(11)12-9-5/h1-2H.
What are the key properties of 5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium?
5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium has a molecular weight of 205.00 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-oxido-2,1,3-benzoxadiazol-3-ium is sourced from PubChem (CID 609389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).