2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile

C10H15NO — CID 176893898

IUPAC2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile
SMILESCC1CC(=O)CC(C)(C)C1C#N
InChIInChI=1S/C10H15NO/c1-7-4-8(12)5-10(2,3)9(7)6-11/h7,9H,4-5H2,1-3H3
InChIKeyQEEYZCIFYQBFHX-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.15
Rot. Bonds

About 2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile

2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile (PubChem CID 176893898) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile
PubChem CID176893898
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile
SMILESCC1CC(=O)CC(C)(C)C1C#N
InChIInChI=1S/C10H15NO/c1-7-4-8(12)5-10(2,3)9(7)6-11/h7,9H,4-5H2,1-3H3
InChIKeyQEEYZCIFYQBFHX-UHFFFAOYSA-N
XLogP2.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile?
The IUPAC name of 2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile (CID 176893898) is 2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile is CC1CC(=O)CC(C)(C)C1C#N.
What is the InChIKey of 2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile?
The InChIKey is QEEYZCIFYQBFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-7-4-8(12)5-10(2,3)9(7)6-11/h7,9H,4-5H2,1-3H3.
What are the key properties of 2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile?
2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile has a molecular weight of 165.24 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 176893898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).