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

C12H18N2O — CID 114393288

IUPAC3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
SMILESCC(C)(C)C1=CCN(C(=O)CC#N)CC1
InChIInChI=1S/C12H18N2O/c1-12(2,3)10-5-8-14(9-6-10)11(15)4-7-13/h5H,4,6,8-9H2,1-3H3
InChIKeyVYPAOAQPEQBMIZ-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.10
Rot. Bonds1

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

3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile (PubChem CID 114393288) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
PubChem CID114393288
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
SMILESCC(C)(C)C1=CCN(C(=O)CC#N)CC1
InChIInChI=1S/C12H18N2O/c1-12(2,3)10-5-8-14(9-6-10)11(15)4-7-13/h5H,4,6,8-9H2,1-3H3
InChIKeyVYPAOAQPEQBMIZ-UHFFFAOYSA-N
XLogP2.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.10
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 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile (CID 114393288) is 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile is CC(C)(C)C1=CCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile?
The InChIKey is VYPAOAQPEQBMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-12(2,3)10-5-8-14(9-6-10)11(15)4-7-13/h5H,4,6,8-9H2,1-3H3.
What are the key properties of 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile?
3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile has a molecular weight of 206.29 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 114393288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).