3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile

C11H16N2O2 — CID 114409975

IUPAC3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile
SMILESCOCC1=CCN(C(=O)C(C)C#N)CC1
InChIInChI=1S/C11H16N2O2/c1-9(7-12)11(14)13-5-3-10(4-6-13)8-15-2/h3,9H,4-6,8H2,1-2H3
InChIKeyAGXMBFUXIOSLFR-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.95
Rot. Bonds3

About 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile

3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile (PubChem CID 114409975) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile
PubChem CID114409975
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile
SMILESCOCC1=CCN(C(=O)C(C)C#N)CC1
InChIInChI=1S/C11H16N2O2/c1-9(7-12)11(14)13-5-3-10(4-6-13)8-15-2/h3,9H,4-6,8H2,1-2H3
InChIKeyAGXMBFUXIOSLFR-UHFFFAOYSA-N
XLogP0.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile (CID 114409975) is 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile is COCC1=CCN(C(=O)C(C)C#N)CC1.
What is the InChIKey of 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile?
The InChIKey is AGXMBFUXIOSLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-9(7-12)11(14)13-5-3-10(4-6-13)8-15-2/h3,9H,4-6,8H2,1-2H3.
What are the key properties of 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile?
3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile has a molecular weight of 208.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 114409975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).