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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Related Compounds

3-Ethynyl-3-methyl-6-oxocyclohex-1-enecarbonitrile
CID 44815235
[(3,3,5,5-Tetramethyl-6-oxocyclohex-1-enecarbonitrile)]
CID 44815555
2-Cyclohexenone, 3-cyano-5,5-dimethyl-
CID 144102
2-(5,5-Dimethyl-3-oxo-1-cyclohexenyl)acetonitrile
CID 12426130
4-Tert-butyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 287168
Cyano isophorone
CID 22623478
(1R,5R)-6,6-dimethyl-4-oxobicyclo[3.1.1]hept-2-ene-3-carbonitrile
CID 11974109
4-Methyl-3-oxocyclohex-4-ene-1,1,2,2-tetracarbonitrile
CID 13840711
3-(4-Methyl-6-oxocyclohexen-1-yl)propanenitrile
CID 14287586
(R)-3-(4-methyl-6-oxocyclohex-1-en-1-yl)propanenitrile
CID 14287587
4,4-Dimethyl-5-oxocyclopentene-1-carbonitrile
CID 15181972
Cyano-carvone
CID 76006599

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).