3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile

C16H18N2O2 — CID 154639771

IUPAC3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ccc(C)nc2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C16H18N2O2/c1-11-5-6-13(9-18-11)16(20-4)7-12(8-17)14(19)15(2,3)10-16/h5-7,9H,10H2,1-4H3
InChIKeyDEBBXHAMCNCTKE-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.68
Rot. Bonds2

About 3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile

3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile (PubChem CID 154639771) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile
PubChem CID154639771
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile
SMILESCOC1(c2ccc(C)nc2)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C16H18N2O2/c1-11-5-6-13(9-18-11)16(20-4)7-12(8-17)14(19)15(2,3)10-16/h5-7,9H,10H2,1-4H3
InChIKeyDEBBXHAMCNCTKE-UHFFFAOYSA-N
XLogP2.68
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile (CID 154639771) is 3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile is COC1(c2ccc(C)nc2)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile?
The InChIKey is DEBBXHAMCNCTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-5-6-13(9-18-11)16(20-4)7-12(8-17)14(19)15(2,3)10-16/h5-7,9H,10H2,1-4H3.
What are the key properties of 3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile?
3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile has a molecular weight of 270.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,5-dimethyl-3-(6-methyl-3-pyridinyl)-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 154639771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).