4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile

C11H12N2O — CID 19847248

IUPAC4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile
SMILESCC1(C)CC(CC#N)=CC(=O)C1C#N
InChIInChI=1S/C11H12N2O/c1-11(2)6-8(3-4-12)5-10(14)9(11)7-13/h5,9H,3,6H2,1-2H3
InChIKeyYBTOHSXJLFHLMP-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.97
Rot. Bonds1

About 4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile

4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile (PubChem CID 19847248) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile
PubChem CID19847248
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile
SMILESCC1(C)CC(CC#N)=CC(=O)C1C#N
InChIInChI=1S/C11H12N2O/c1-11(2)6-8(3-4-12)5-10(14)9(11)7-13/h5,9H,3,6H2,1-2H3
InChIKeyYBTOHSXJLFHLMP-UHFFFAOYSA-N
XLogP1.97
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile?
The IUPAC name of 4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile (CID 19847248) is 4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile is CC1(C)CC(CC#N)=CC(=O)C1C#N.
What is the InChIKey of 4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile?
The InChIKey is YBTOHSXJLFHLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-11(2)6-8(3-4-12)5-10(14)9(11)7-13/h5,9H,3,6H2,1-2H3.
What are the key properties of 4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile?
4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 19847248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).