5-diazocyclohex-2-ene-1,4-dione

C6H4N2O2 — CID 22568770

IUPAC5-diazocyclohex-2-ene-1,4-dione
SMILES[N-]=[N+]=C1CC(=O)C=CC1=O
InChIInChI=1S/C6H4N2O2/c7-8-5-3-4(9)1-2-6(5)10/h1-2H,3H2
InChIKeyNDFPMZSLDATQFF-UHFFFAOYSA-N
MW136.11 g/mol
LogP-0.24
Rot. Bonds

About 5-diazocyclohex-2-ene-1,4-dione

5-diazocyclohex-2-ene-1,4-dione (PubChem CID 22568770) has the molecular formula C6H4N2O2 and a molecular weight of 136.11 g/mol. Its IUPAC name is 5-diazocyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5-diazocyclohex-2-ene-1,4-dione
PubChem CID22568770
Molecular FormulaC6H4N2O2
Molecular Weight136.11 g/mol
Exact Mass136.03
IUPAC Name5-diazocyclohex-2-ene-1,4-dione
SMILES[N-]=[N+]=C1CC(=O)C=CC1=O
InChIInChI=1S/C6H4N2O2/c7-8-5-3-4(9)1-2-6(5)10/h1-2H,3H2
InChIKeyNDFPMZSLDATQFF-UHFFFAOYSA-N
XLogP-0.24
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-diazocyclohex-2-ene-1,4-dione?
The IUPAC name of 5-diazocyclohex-2-ene-1,4-dione (CID 22568770) is 5-diazocyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-diazocyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-diazocyclohex-2-ene-1,4-dione is [N-]=[N+]=C1CC(=O)C=CC1=O.
What is the InChIKey of 5-diazocyclohex-2-ene-1,4-dione?
The InChIKey is NDFPMZSLDATQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2/c7-8-5-3-4(9)1-2-6(5)10/h1-2H,3H2.
What are the key properties of 5-diazocyclohex-2-ene-1,4-dione?
5-diazocyclohex-2-ene-1,4-dione has a molecular weight of 136.11 g/mol, XLogP of -0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazocyclohex-2-ene-1,4-dione is sourced from PubChem (CID 22568770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).