4,6-diiminocyclohex-2-en-1-one

C6H6N2O — CID 57019778

IUPAC4,6-diiminocyclohex-2-en-1-one
SMILES[H]/N=C1\C=CC(=O)/C(=N/[H])C1
InChIInChI=1S/C6H6N2O/c7-4-1-2-6(9)5(8)3-4/h1-2,7-8H,3H2/b7-4+,8-5+
InChIKeySQTUNWBZTJEWBZ-NSLJXJERSA-N
MW122.13 g/mol
LogP0.55
Rot. Bonds

About 4,6-diiminocyclohex-2-en-1-one

4,6-diiminocyclohex-2-en-1-one (PubChem CID 57019778) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 4,6-diiminocyclohex-2-en-1-one.

Molecular Properties

Compound Name4,6-diiminocyclohex-2-en-1-one
PubChem CID57019778
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name4,6-diiminocyclohex-2-en-1-one
SMILES[H]/N=C1\C=CC(=O)/C(=N/[H])C1
InChIInChI=1S/C6H6N2O/c7-4-1-2-6(9)5(8)3-4/h1-2,7-8H,3H2/b7-4+,8-5+
InChIKeySQTUNWBZTJEWBZ-NSLJXJERSA-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'}

Analyze 4,6-diiminocyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Iminobenzoquinone
CID 21281702
o-Quinone diazide
CID 20519573
6-Diazocyclohex-2-en-1-one
CID 53964219
Diazo-2-cyclohexenone
CID 54099273
1,2-Benzoquinonimine
CID 57115097
5,6-Diiminocyclohex-3-en-1-one
CID 90851116
o-Benzoquinonediimine
CID 123944705
Imino-2-cyclohexenone
CID 124028064
Benzoquinonediimine
CID 129637041
6-Iminocyclohex-4-ene-1,3-dione
CID 91609050
imino-p-benzoquinone-O-oxide
CID 129714712
5-Diazocyclohex-2-ene-1,4-dione
CID 22568770

Frequently Asked Questions

What is the IUPAC name of 4,6-diiminocyclohex-2-en-1-one?
The IUPAC name of 4,6-diiminocyclohex-2-en-1-one (CID 57019778) is 4,6-diiminocyclohex-2-en-1-one.
What is the SMILES notation for 4,6-diiminocyclohex-2-en-1-one?
The canonical SMILES for 4,6-diiminocyclohex-2-en-1-one is [H]/N=C1\C=CC(=O)/C(=N/[H])C1.
What is the InChIKey of 4,6-diiminocyclohex-2-en-1-one?
The InChIKey is SQTUNWBZTJEWBZ-NSLJXJERSA-N. The full InChI is InChI=1S/C6H6N2O/c7-4-1-2-6(9)5(8)3-4/h1-2,7-8H,3H2/b7-4+,8-5+.
What are the key properties of 4,6-diiminocyclohex-2-en-1-one?
4,6-diiminocyclohex-2-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 4,6-diiminocyclohex-2-en-1-one is sourced from PubChem (CID 57019778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).