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

C10H14N2O — CID 164763578

IUPAC4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile
SMILESCNC1=C(C#N)C(=O)CC(C)(C)C1
InChIInChI=1S/C10H14N2O/c1-10(2)4-8(12-3)7(6-11)9(13)5-10/h12H,4-5H2,1-3H3
InChIKeyGYFGDEXOODVTGU-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.37
Rot. Bonds1

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

4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile (PubChem CID 164763578) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile
PubChem CID164763578
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile
SMILESCNC1=C(C#N)C(=O)CC(C)(C)C1
InChIInChI=1S/C10H14N2O/c1-10(2)4-8(12-3)7(6-11)9(13)5-10/h12H,4-5H2,1-3H3
InChIKeyGYFGDEXOODVTGU-UHFFFAOYSA-N
XLogP1.37
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile (CID 164763578) is 4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile is CNC1=C(C#N)C(=O)CC(C)(C)C1.
What is the InChIKey of 4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile?
The InChIKey is GYFGDEXOODVTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-10(2)4-8(12-3)7(6-11)9(13)5-10/h12H,4-5H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile?
4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile has a molecular weight of 178.23 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(methylamino)-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 164763578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).