5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

C9H11NO — CID 15275350

IUPAC5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(C)CCC=C(C#N)C1=O
InChIInChI=1S/C9H11NO/c1-9(2)5-3-4-7(6-10)8(9)11/h4H,3,5H2,1-2H3
InChIKeySPXYVEDJULBGND-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.83
Rot. Bonds

About 5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 15275350) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID15275350
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(C)CCC=C(C#N)C1=O
InChIInChI=1S/C9H11NO/c1-9(2)5-3-4-7(6-10)8(9)11/h4H,3,5H2,1-2H3
InChIKeySPXYVEDJULBGND-UHFFFAOYSA-N
XLogP1.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 15275350) is 5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is CC1(C)CCC=C(C#N)C1=O.
What is the InChIKey of 5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is SPXYVEDJULBGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-9(2)5-3-4-7(6-10)8(9)11/h4H,3,5H2,1-2H3.
What are the key properties of 5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
5,5-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 149.19 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 15275350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).