4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene

C6H5N6O+ — CID 57054280

IUPAC4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene
SMILES[H]/N=N/N=C1C=CCC(=O)C1=N[N+]#N
InChIInChI=1S/C6H5N6O/c7-11-9-4-2-1-3-5(13)6(4)10-12-8/h1-2,7H,3H2/q+1/b9-4?,10-6?,11-7+
InChIKeyJAVDFKYGMDUZIN-FEYFUUIJSA-N
MW177.15 g/mol
LogP1.11
Rot. Bonds1

About 4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene

4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene (PubChem CID 57054280) has the molecular formula C6H5N6O+ and a molecular weight of 177.15 g/mol. Its IUPAC name is 4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene.

Molecular Properties

Compound Name4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene
PubChem CID57054280
Molecular FormulaC6H5N6O+
Molecular Weight177.15 g/mol
Exact Mass177.05
IUPAC Name4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene
SMILES[H]/N=N/N=C1C=CCC(=O)C1=N[N+]#N
InChIInChI=1S/C6H5N6O/c7-11-9-4-2-1-3-5(13)6(4)10-12-8/h1-2,7H,3H2/q+1/b9-4?,10-6?,11-7+
InChIKeyJAVDFKYGMDUZIN-FEYFUUIJSA-N
XLogP1.11
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene?
The IUPAC name of 4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene (CID 57054280) is 4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene.
What is the SMILES notation for 4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene?
The canonical SMILES for 4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene is [H]/N=N/N=C1C=CCC(=O)C1=N[N+]#N.
What is the InChIKey of 4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene?
The InChIKey is JAVDFKYGMDUZIN-FEYFUUIJSA-N. The full InChI is InChI=1S/C6H5N6O/c7-11-9-4-2-1-3-5(13)6(4)10-12-8/h1-2,7H,3H2/q+1/b9-4?,10-6?,11-7+.
What are the key properties of 4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene?
4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene has a molecular weight of 177.15 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazonioimino-3-(iminohydrazinylidene)-5-oxocyclohexene is sourced from PubChem (CID 57054280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).