5,6-diiminocyclohex-3-ene-1,2-dione

C6H4N2O2 — CID 123944705

IUPAC5,6-diiminocyclohex-3-ene-1,2-dione
SMILES[H]/N=c1\ccc(=O)c(=O)\c1=N\[H]
InChIInChI=1S/C6H4N2O2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,7-8H/b7-3+,8-5+
InChIKeyDURFMSJXXUFTKM-IUMFQGNOSA-N
MW136.11 g/mol
LogP-1.76
Rot. Bonds

About 5,6-diiminocyclohex-3-ene-1,2-dione

5,6-diiminocyclohex-3-ene-1,2-dione (PubChem CID 123944705) has the molecular formula C6H4N2O2 and a molecular weight of 136.11 g/mol. Its IUPAC name is 5,6-diiminocyclohex-3-ene-1,2-dione.

Molecular Properties

Compound Name5,6-diiminocyclohex-3-ene-1,2-dione
PubChem CID123944705
Molecular FormulaC6H4N2O2
Molecular Weight136.11 g/mol
Exact Mass136.03
IUPAC Name5,6-diiminocyclohex-3-ene-1,2-dione
SMILES[H]/N=c1\ccc(=O)c(=O)\c1=N\[H]
InChIInChI=1S/C6H4N2O2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,7-8H/b7-3+,8-5+
InChIKeyDURFMSJXXUFTKM-IUMFQGNOSA-N
XLogP-1.76
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,4-Dinitrosoresorcinol
CID 135523675
(2E,6Z)-2,6-bis(hydroxyimino)cyclohex-4-ene-1,3-dione
CID 135418501
2,4-Dinitrosobenzene-1,3-diol
CID 135436540
2,4-Dinitroso resorcinol
CID 135485325
Iminobenzoquinone
CID 21281702
2,6-Didiazocyclohex-4-ene-1,3-dione
CID 12395292
o-Quinone diazide
CID 20519573
6-Diazocyclohex-2-en-1-one
CID 53964219
Diazo-2-cyclohexenone
CID 54099273
1,2-Benzoquinonimine
CID 57115097
Acetyl-p-benzoquinone imine
CID 57237125
N-chloroimino-p-benzoquinone
CID 69684561

Frequently Asked Questions

What is the IUPAC name of 5,6-diiminocyclohex-3-ene-1,2-dione?
The IUPAC name of 5,6-diiminocyclohex-3-ene-1,2-dione (CID 123944705) is 5,6-diiminocyclohex-3-ene-1,2-dione.
What is the SMILES notation for 5,6-diiminocyclohex-3-ene-1,2-dione?
The canonical SMILES for 5,6-diiminocyclohex-3-ene-1,2-dione is [H]/N=c1\ccc(=O)c(=O)\c1=N\[H].
What is the InChIKey of 5,6-diiminocyclohex-3-ene-1,2-dione?
The InChIKey is DURFMSJXXUFTKM-IUMFQGNOSA-N. The full InChI is InChI=1S/C6H4N2O2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,7-8H/b7-3+,8-5+.
What are the key properties of 5,6-diiminocyclohex-3-ene-1,2-dione?
5,6-diiminocyclohex-3-ene-1,2-dione has a molecular weight of 136.11 g/mol, XLogP of -1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diiminocyclohex-3-ene-1,2-dione is sourced from PubChem (CID 123944705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).