3,4-dimethyl-6-oxocyclohexene-1-carboximidamide

C9H14N2O — CID 123328517

IUPAC3,4-dimethyl-6-oxocyclohexene-1-carboximidamide
SMILES[H]/N=C(\N)C1=CC(C)C(C)CC1=O
InChIInChI=1S/C9H14N2O/c1-5-3-7(9(10)11)8(12)4-6(5)2/h3,5-6H,4H2,1-2H3,(H3,10,11)
InChIKeyJFJUJOFKCQEUAI-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.09
Rot. Bonds1

About 3,4-dimethyl-6-oxocyclohexene-1-carboximidamide

3,4-dimethyl-6-oxocyclohexene-1-carboximidamide (PubChem CID 123328517) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,4-dimethyl-6-oxocyclohexene-1-carboximidamide.

Molecular Properties

Compound Name3,4-dimethyl-6-oxocyclohexene-1-carboximidamide
PubChem CID123328517
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3,4-dimethyl-6-oxocyclohexene-1-carboximidamide
SMILES[H]/N=C(\N)C1=CC(C)C(C)CC1=O
InChIInChI=1S/C9H14N2O/c1-5-3-7(9(10)11)8(12)4-6(5)2/h3,5-6H,4H2,1-2H3,(H3,10,11)
InChIKeyJFJUJOFKCQEUAI-UHFFFAOYSA-N
XLogP1.09
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-oxocyclohexene-1-carboximidamide?
The IUPAC name of 3,4-dimethyl-6-oxocyclohexene-1-carboximidamide (CID 123328517) is 3,4-dimethyl-6-oxocyclohexene-1-carboximidamide.
What is the SMILES notation for 3,4-dimethyl-6-oxocyclohexene-1-carboximidamide?
The canonical SMILES for 3,4-dimethyl-6-oxocyclohexene-1-carboximidamide is [H]/N=C(\N)C1=CC(C)C(C)CC1=O.
What is the InChIKey of 3,4-dimethyl-6-oxocyclohexene-1-carboximidamide?
The InChIKey is JFJUJOFKCQEUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-5-3-7(9(10)11)8(12)4-6(5)2/h3,5-6H,4H2,1-2H3,(H3,10,11).
What are the key properties of 3,4-dimethyl-6-oxocyclohexene-1-carboximidamide?
3,4-dimethyl-6-oxocyclohexene-1-carboximidamide has a molecular weight of 166.22 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-oxocyclohexene-1-carboximidamide is sourced from PubChem (CID 123328517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).