4,5-diimino-3-methylcyclohex-2-en-1-one

C7H8N2O — CID 56990817

IUPAC4,5-diimino-3-methylcyclohex-2-en-1-one
SMILES[H]/N=C1\CC(=O)C=C(C)\C1=N/[H]
InChIInChI=1S/C7H8N2O/c1-4-2-5(10)3-6(8)7(4)9/h2,8-9H,3H2,1H3/b8-6+,9-7+
InChIKeyXEORFCNHEODDKQ-CDJQDVQCSA-N
MW136.15 g/mol
LogP0.95
Rot. Bonds

About 4,5-diimino-3-methylcyclohex-2-en-1-one

4,5-diimino-3-methylcyclohex-2-en-1-one (PubChem CID 56990817) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 4,5-diimino-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,5-diimino-3-methylcyclohex-2-en-1-one
PubChem CID56990817
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name4,5-diimino-3-methylcyclohex-2-en-1-one
SMILES[H]/N=C1\CC(=O)C=C(C)\C1=N/[H]
InChIInChI=1S/C7H8N2O/c1-4-2-5(10)3-6(8)7(4)9/h2,8-9H,3H2,1H3/b8-6+,9-7+
InChIKeyXEORFCNHEODDKQ-CDJQDVQCSA-N
XLogP0.95
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.95
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

Diethylquinoneimine
CID 150565
6-Diazo-3-methylcyclohex-2-en-1-one
CID 122387370
6-Diazo-2-methyl-2-cyclohexen-1-one
CID 11535568
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
4-Imino-2,6-dimethylcyclohex-2-en-1-one
CID 178244250
5-Iminobicyclo[4.1.0]hepta-1(6),3-dien-2-one
CID 54255276
5-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 56613538
6-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 57192632
4,6-Diimino-3,5-dimethylcyclohex-2-en-1-one
CID 57207871
4,6-Diimino-3-methylcyclohex-2-en-1-one
CID 57285675
2-Diazo-4-ethylcyclohex-3-en-1-one
CID 58241638
3-Butyl-4-iminocyclohexa-2,5-dien-1-one
CID 70560901

Frequently Asked Questions

What is the IUPAC name of 4,5-diimino-3-methylcyclohex-2-en-1-one?
The IUPAC name of 4,5-diimino-3-methylcyclohex-2-en-1-one (CID 56990817) is 4,5-diimino-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4,5-diimino-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 4,5-diimino-3-methylcyclohex-2-en-1-one is [H]/N=C1\CC(=O)C=C(C)\C1=N/[H].
What is the InChIKey of 4,5-diimino-3-methylcyclohex-2-en-1-one?
The InChIKey is XEORFCNHEODDKQ-CDJQDVQCSA-N. The full InChI is InChI=1S/C7H8N2O/c1-4-2-5(10)3-6(8)7(4)9/h2,8-9H,3H2,1H3/b8-6+,9-7+.
What are the key properties of 4,5-diimino-3-methylcyclohex-2-en-1-one?
4,5-diimino-3-methylcyclohex-2-en-1-one has a molecular weight of 136.15 g/mol, XLogP of 0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diimino-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 56990817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).