2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile

C11H16N2O — CID 66507775

IUPAC2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCCNC1=C(C#N)C(=O)CC(C)(C)C1
InChIInChI=1S/C11H16N2O/c1-4-13-9-5-11(2,3)6-10(14)8(9)7-12/h13H,4-6H2,1-3H3
InChIKeyKJRQLQNBVAXPBL-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.76
Rot. Bonds2

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

2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 66507775) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID66507775
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCCNC1=C(C#N)C(=O)CC(C)(C)C1
InChIInChI=1S/C11H16N2O/c1-4-13-9-5-11(2,3)6-10(14)8(9)7-12/h13H,4-6H2,1-3H3
InChIKeyKJRQLQNBVAXPBL-UHFFFAOYSA-N
XLogP1.76
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 66507775) is 2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is CCNC1=C(C#N)C(=O)CC(C)(C)C1.
What is the InChIKey of 2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is KJRQLQNBVAXPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-4-13-9-5-11(2,3)6-10(14)8(9)7-12/h13H,4-6H2,1-3H3.
What are the key properties of 2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?
2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 192.26 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 66507775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).