6-diazocyclohex-3-ene-1,2-dione

C6H4N2O2 — CID 88520103

IUPAC6-diazocyclohex-3-ene-1,2-dione
SMILES[N-]=[N+]=C1CC=CC(=O)C1=O
InChIInChI=1S/C6H4N2O2/c7-8-4-2-1-3-5(9)6(4)10/h1,3H,2H2
InChIKeyYCFJUKMTMXEKLT-UHFFFAOYSA-N
MW136.11 g/mol
LogP-0.24
Rot. Bonds

About 6-diazocyclohex-3-ene-1,2-dione

6-diazocyclohex-3-ene-1,2-dione (PubChem CID 88520103) has the molecular formula C6H4N2O2 and a molecular weight of 136.11 g/mol. Its IUPAC name is 6-diazocyclohex-3-ene-1,2-dione.

Molecular Properties

Compound Name6-diazocyclohex-3-ene-1,2-dione
PubChem CID88520103
Molecular FormulaC6H4N2O2
Molecular Weight136.11 g/mol
Exact Mass136.03
IUPAC Name6-diazocyclohex-3-ene-1,2-dione
SMILES[N-]=[N+]=C1CC=CC(=O)C1=O
InChIInChI=1S/C6H4N2O2/c7-8-4-2-1-3-5(9)6(4)10/h1,3H,2H2
InChIKeyYCFJUKMTMXEKLT-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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-diazocyclohex-3-ene-1,2-dione?
The IUPAC name of 6-diazocyclohex-3-ene-1,2-dione (CID 88520103) is 6-diazocyclohex-3-ene-1,2-dione.
What is the SMILES notation for 6-diazocyclohex-3-ene-1,2-dione?
The canonical SMILES for 6-diazocyclohex-3-ene-1,2-dione is [N-]=[N+]=C1CC=CC(=O)C1=O.
What is the InChIKey of 6-diazocyclohex-3-ene-1,2-dione?
The InChIKey is YCFJUKMTMXEKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2/c7-8-4-2-1-3-5(9)6(4)10/h1,3H,2H2.
What are the key properties of 6-diazocyclohex-3-ene-1,2-dione?
6-diazocyclohex-3-ene-1,2-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 6-diazocyclohex-3-ene-1,2-dione is sourced from PubChem (CID 88520103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).