2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one

C11H15NO — CID 58388207

IUPAC2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one
SMILES[C-]#[N+]C1=CC(C)(C)CC(C)(C)C1=O
InChIInChI=1S/C11H15NO/c1-10(2)6-8(12-5)9(13)11(3,4)7-10/h6H,7H2,1-4H3
InChIKeyCHJPYDXTROQCIG-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.81
Rot. Bonds

About 2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one

2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one (PubChem CID 58388207) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one
PubChem CID58388207
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one
SMILES[C-]#[N+]C1=CC(C)(C)CC(C)(C)C1=O
InChIInChI=1S/C11H15NO/c1-10(2)6-8(12-5)9(13)11(3,4)7-10/h6H,7H2,1-4H3
InChIKeyCHJPYDXTROQCIG-UHFFFAOYSA-N
XLogP2.81
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one?
The IUPAC name of 2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one (CID 58388207) is 2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one?
The canonical SMILES for 2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one is [C-]#[N+]C1=CC(C)(C)CC(C)(C)C1=O.
What is the InChIKey of 2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one?
The InChIKey is CHJPYDXTROQCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-10(2)6-8(12-5)9(13)11(3,4)7-10/h6H,7H2,1-4H3.
What are the key properties of 2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one?
2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one has a molecular weight of 177.25 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-4,4,6,6-tetramethylcyclohex-2-en-1-one is sourced from PubChem (CID 58388207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).