3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile

C11H15NO — CID 44815555

IUPAC3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(C)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C11H15NO/c1-10(2)5-8(6-12)9(13)11(3,4)7-10/h5H,7H2,1-4H3
InChIKeyOPVKLTMZDZDAND-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.46
Rot. Bonds

About 3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile

3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 44815555) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID44815555
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(C)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C11H15NO/c1-10(2)5-8(6-12)9(13)11(3,4)7-10/h5H,7H2,1-4H3
InChIKeyOPVKLTMZDZDAND-UHFFFAOYSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile (CID 44815555) is 3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile is CC1(C)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is OPVKLTMZDZDAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-10(2)5-8(6-12)9(13)11(3,4)7-10/h5H,7H2,1-4H3.
What are the key properties of 3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile?
3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 177.25 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 44815555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).