4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile

C13H20N2O — CID 121450275

IUPAC4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile
SMILESCC(C)(C)C1=CCN(C(=O)CCC#N)CC1
InChIInChI=1S/C13H20N2O/c1-13(2,3)11-6-9-15(10-7-11)12(16)5-4-8-14/h6H,4-5,7,9-10H2,1-3H3
InChIKeyXSZFZDDXOGDODF-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.49
Rot. Bonds2

About 4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile

4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile (PubChem CID 121450275) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile
PubChem CID121450275
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile
SMILESCC(C)(C)C1=CCN(C(=O)CCC#N)CC1
InChIInChI=1S/C13H20N2O/c1-13(2,3)11-6-9-15(10-7-11)12(16)5-4-8-14/h6H,4-5,7,9-10H2,1-3H3
InChIKeyXSZFZDDXOGDODF-UHFFFAOYSA-N
XLogP2.49
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile?
The IUPAC name of 4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile (CID 121450275) is 4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile?
The canonical SMILES for 4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile is CC(C)(C)C1=CCN(C(=O)CCC#N)CC1.
What is the InChIKey of 4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile?
The InChIKey is XSZFZDDXOGDODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-13(2,3)11-6-9-15(10-7-11)12(16)5-4-8-14/h6H,4-5,7,9-10H2,1-3H3.
What are the key properties of 4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile?
4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile has a molecular weight of 220.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-oxobutanenitrile is sourced from PubChem (CID 121450275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).