5,6-diiminocyclohex-3-en-1-one

C6H6N2O — CID 90851116

IUPAC5,6-diiminocyclohex-3-en-1-one
SMILES[H]/N=C1\C(=O)CC=C\C1=N/[H]
InChIInChI=1S/C6H6N2O/c7-4-2-1-3-5(9)6(4)8/h1-2,7-8H,3H2/b7-4+,8-6-
InChIKeyOCGDXYPBDRXYAT-MTCKZIEXSA-N
MW122.13 g/mol
LogP0.55
Rot. Bonds

About 5,6-diiminocyclohex-3-en-1-one

5,6-diiminocyclohex-3-en-1-one (PubChem CID 90851116) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 5,6-diiminocyclohex-3-en-1-one.

Molecular Properties

Compound Name5,6-diiminocyclohex-3-en-1-one
PubChem CID90851116
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name5,6-diiminocyclohex-3-en-1-one
SMILES[H]/N=C1\C(=O)CC=C\C1=N/[H]
InChIInChI=1S/C6H6N2O/c7-4-2-1-3-5(9)6(4)8/h1-2,7-8H,3H2/b7-4+,8-6-
InChIKeyOCGDXYPBDRXYAT-MTCKZIEXSA-N
XLogP0.55
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Diazocyclohex-3-en-1-one
CID 12924467
1,2-Benzoquinonimine
CID 57115097
o-Benzoquinonediimine
CID 123944705
Imino-2-cyclohexenone
CID 124028064
3-Diazocyclohex-4-ene-1,2-dione
CID 20317885
5-Iminocyclohex-3-ene-1,2-dione
CID 54230925
6-Diazocyclohex-3-en-1-one
CID 54501098
4,6-Diiminocyclohex-2-en-1-one
CID 57019778
[(6-Diazonioimino-5-oxocyclohex-2-en-1-ylidene)hydrazinylidene]azanide
CID 57054279
6-Iminocyclohex-2-en-1-one
CID 57109028
2-Iminocyclohex-3-en-1-one
CID 68978964
3-Iminocyclohex-4-ene-1,2-dione
CID 123191410

Frequently Asked Questions

What is the IUPAC name of 5,6-diiminocyclohex-3-en-1-one?
The IUPAC name of 5,6-diiminocyclohex-3-en-1-one (CID 90851116) is 5,6-diiminocyclohex-3-en-1-one.
What is the SMILES notation for 5,6-diiminocyclohex-3-en-1-one?
The canonical SMILES for 5,6-diiminocyclohex-3-en-1-one is [H]/N=C1\C(=O)CC=C\C1=N/[H].
What is the InChIKey of 5,6-diiminocyclohex-3-en-1-one?
The InChIKey is OCGDXYPBDRXYAT-MTCKZIEXSA-N. The full InChI is InChI=1S/C6H6N2O/c7-4-2-1-3-5(9)6(4)8/h1-2,7-8H,3H2/b7-4+,8-6-.
What are the key properties of 5,6-diiminocyclohex-3-en-1-one?
5,6-diiminocyclohex-3-en-1-one has a molecular weight of 122.13 g/mol, XLogP of 0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diiminocyclohex-3-en-1-one is sourced from PubChem (CID 90851116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).