4-methoxy-1-oxidocinnolin-1-ium

C9H8N2O2 — CID 86251772

IUPAC4-methoxy-1-oxidocinnolin-1-ium
SMILESCOc1cn[n+]([O-])c2ccccc12
InChIInChI=1S/C9H8N2O2/c1-13-9-6-10-11(12)8-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyWWJAYRVWHVFGNJ-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.88
Rot. Bonds1

About 4-methoxy-1-oxidocinnolin-1-ium

4-methoxy-1-oxidocinnolin-1-ium (PubChem CID 86251772) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-methoxy-1-oxidocinnolin-1-ium.

Molecular Properties

Compound Name4-methoxy-1-oxidocinnolin-1-ium
PubChem CID86251772
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name4-methoxy-1-oxidocinnolin-1-ium
SMILESCOc1cn[n+]([O-])c2ccccc12
InChIInChI=1S/C9H8N2O2/c1-13-9-6-10-11(12)8-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyWWJAYRVWHVFGNJ-UHFFFAOYSA-N
XLogP0.88
TPSA49.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-methoxy-1,2-dimethylquinolin-1-ium
CID 3299774
4-methoxy-1,2-dimethylquinolin-1-ium iodide
CID 18006525
9-(4-methoxyisoquinolin-1-yl)carbazole
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4-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylcinnolin-1-ium iodide
CID 54601049
2-(3-methoxyphenyl)-1-oxidoquinoxalin-1-ium
CID 59738579
cesium 2-methoxyphenolate
CID 23674354
8,9-dimethoxy-5-methylphenanthridin-5-ium
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4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-oxidocinnolin-1-ium?
The IUPAC name of 4-methoxy-1-oxidocinnolin-1-ium (CID 86251772) is 4-methoxy-1-oxidocinnolin-1-ium.
What is the SMILES notation for 4-methoxy-1-oxidocinnolin-1-ium?
The canonical SMILES for 4-methoxy-1-oxidocinnolin-1-ium is COc1cn[n+]([O-])c2ccccc12.
What is the InChIKey of 4-methoxy-1-oxidocinnolin-1-ium?
The InChIKey is WWJAYRVWHVFGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-13-9-6-10-11(12)8-5-3-2-4-7(8)9/h2-6H,1H3.
What are the key properties of 4-methoxy-1-oxidocinnolin-1-ium?
4-methoxy-1-oxidocinnolin-1-ium has a molecular weight of 176.17 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-oxidocinnolin-1-ium is sourced from PubChem (CID 86251772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).