3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

C13H20N2O — CID 162442320

IUPAC3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCN(C)CCC1C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C13H20N2O/c1-13(2)8-10(5-6-15(3)4)7-11(9-14)12(13)16/h7,10H,5-6,8H2,1-4H3
InChIKeyOFSGNTUTHKTDII-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.00
Rot. Bonds3

About 3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 162442320) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID162442320
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCN(C)CCC1C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C13H20N2O/c1-13(2)8-10(5-6-15(3)4)7-11(9-14)12(13)16/h7,10H,5-6,8H2,1-4H3
InChIKeyOFSGNTUTHKTDII-UHFFFAOYSA-N
XLogP2.00
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 162442320) is 3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is CN(C)CCC1C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is OFSGNTUTHKTDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-13(2)8-10(5-6-15(3)4)7-11(9-14)12(13)16/h7,10H,5-6,8H2,1-4H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 220.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 162442320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).