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

C12H18N2O2 — CID 162442238

IUPAC3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile
SMILESCNCC1(OC)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C12H18N2O2/c1-11(2)7-12(16-4,8-14-3)5-9(6-13)10(11)15/h5,14H,7-8H2,1-4H3
InChIKeyKTUHQIMZUUDGHM-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.04
Rot. Bonds3

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

3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile (PubChem CID 162442238) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile
PubChem CID162442238
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile
SMILESCNCC1(OC)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C12H18N2O2/c1-11(2)7-12(16-4,8-14-3)5-9(6-13)10(11)15/h5,14H,7-8H2,1-4H3
InChIKeyKTUHQIMZUUDGHM-UHFFFAOYSA-N
XLogP1.04
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile (CID 162442238) is 3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile is CNCC1(OC)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile?
The InChIKey is KTUHQIMZUUDGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-11(2)7-12(16-4,8-14-3)5-9(6-13)10(11)15/h5,14H,7-8H2,1-4H3.
What are the key properties of 3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile?
3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile has a molecular weight of 222.29 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,5-dimethyl-3-(methylaminomethyl)-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 162442238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).