1-oxidocinnolin-1-ium

C8H6N2O — CID 589628

IUPAC1-oxidocinnolin-1-ium
SMILES[O-][n+]1nccc2ccccc21
InChIInChI=1S/C8H6N2O/c11-10-8-4-2-1-3-7(8)5-6-9-10/h1-6H
InChIKeyYNDAWBZMLMCINM-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.87
Rot. Bonds

About 1-oxidocinnolin-1-ium

1-oxidocinnolin-1-ium (PubChem CID 589628) has the molecular formula C8H6N2O and a molecular weight of 146.15 g/mol. Its IUPAC name is 1-oxidocinnolin-1-ium.

Molecular Properties

Compound Name1-oxidocinnolin-1-ium
PubChem CID589628
Molecular FormulaC8H6N2O
Molecular Weight146.15 g/mol
Exact Mass146.05
IUPAC Name1-oxidocinnolin-1-ium
SMILES[O-][n+]1nccc2ccccc21
InChIInChI=1S/C8H6N2O/c11-10-8-4-2-1-3-7(8)5-6-9-10/h1-6H
InChIKeyYNDAWBZMLMCINM-UHFFFAOYSA-N
XLogP0.87
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxidocinnolin-1-ium?
The IUPAC name of 1-oxidocinnolin-1-ium (CID 589628) is 1-oxidocinnolin-1-ium.
What is the SMILES notation for 1-oxidocinnolin-1-ium?
The canonical SMILES for 1-oxidocinnolin-1-ium is [O-][n+]1nccc2ccccc21.
What is the InChIKey of 1-oxidocinnolin-1-ium?
The InChIKey is YNDAWBZMLMCINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O/c11-10-8-4-2-1-3-7(8)5-6-9-10/h1-6H.
What are the key properties of 1-oxidocinnolin-1-ium?
1-oxidocinnolin-1-ium has a molecular weight of 146.15 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidocinnolin-1-ium is sourced from PubChem (CID 589628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).