4H-cinnolin-1-ium 1-oxide

C8H7N2O+ — CID 19700683

IUPAC4H-cinnolin-1-ium 1-oxide
SMILESO=[N+]1N=CCc2ccccc21
InChIInChI=1S/C8H7N2O/c11-10-8-4-2-1-3-7(8)5-6-9-10/h1-4,6H,5H2/q+1
InChIKeyHEIYJASEWHTJSV-UHFFFAOYSA-N
MW147.16 g/mol
LogP1.64
Rot. Bonds

About 4H-cinnolin-1-ium 1-oxide

4H-cinnolin-1-ium 1-oxide (PubChem CID 19700683) has the molecular formula C8H7N2O+ and a molecular weight of 147.16 g/mol. Its IUPAC name is 4H-cinnolin-1-ium 1-oxide.

Molecular Properties

Compound Name4H-cinnolin-1-ium 1-oxide
PubChem CID19700683
Molecular FormulaC8H7N2O+
Molecular Weight147.16 g/mol
Exact Mass147.06
IUPAC Name4H-cinnolin-1-ium 1-oxide
SMILESO=[N+]1N=CCc2ccccc21
InChIInChI=1S/C8H7N2O/c11-10-8-4-2-1-3-7(8)5-6-9-10/h1-4,6H,5H2/q+1
InChIKeyHEIYJASEWHTJSV-UHFFFAOYSA-N
XLogP1.64
TPSA32.44 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4H-cinnolin-1-ium 1-oxide?
The IUPAC name of 4H-cinnolin-1-ium 1-oxide (CID 19700683) is 4H-cinnolin-1-ium 1-oxide.
What is the SMILES notation for 4H-cinnolin-1-ium 1-oxide?
The canonical SMILES for 4H-cinnolin-1-ium 1-oxide is O=[N+]1N=CCc2ccccc21.
What is the InChIKey of 4H-cinnolin-1-ium 1-oxide?
The InChIKey is HEIYJASEWHTJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N2O/c11-10-8-4-2-1-3-7(8)5-6-9-10/h1-4,6H,5H2/q+1.
What are the key properties of 4H-cinnolin-1-ium 1-oxide?
4H-cinnolin-1-ium 1-oxide has a molecular weight of 147.16 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-cinnolin-1-ium 1-oxide is sourced from PubChem (CID 19700683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).