2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile

C13H20N2O — CID 66507740

IUPAC2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(C)CC(=O)C(C#N)=C(NC(C)(C)C)C1
InChIInChI=1S/C13H20N2O/c1-12(2,3)15-10-6-13(4,5)7-11(16)9(10)8-14/h15H,6-7H2,1-5H3
InChIKeyFEDVZVWMOVJWDX-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.54
Rot. Bonds1

About 2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile

2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 66507740) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID66507740
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(C)CC(=O)C(C#N)=C(NC(C)(C)C)C1
InChIInChI=1S/C13H20N2O/c1-12(2,3)15-10-6-13(4,5)7-11(16)9(10)8-14/h15H,6-7H2,1-5H3
InChIKeyFEDVZVWMOVJWDX-UHFFFAOYSA-N
XLogP2.54
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 66507740) is 2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is CC1(C)CC(=O)C(C#N)=C(NC(C)(C)C)C1.
What is the InChIKey of 2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is FEDVZVWMOVJWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-12(2,3)15-10-6-13(4,5)7-11(16)9(10)8-14/h15H,6-7H2,1-5H3.
What are the key properties of 2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 220.32 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 66507740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).