3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile

C12H14N2O — CID 164967739

IUPAC3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile
SMILESCC(C)(C)c1cncc(C(=O)CC#N)c1
InChIInChI=1S/C12H14N2O/c1-12(2,3)10-6-9(7-14-8-10)11(15)4-5-13/h6-8H,4H2,1-3H3
InChIKeyUHKCLEZCEYDRGP-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.48
Rot. Bonds2

About 3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile

3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile (PubChem CID 164967739) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile
PubChem CID164967739
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile
SMILESCC(C)(C)c1cncc(C(=O)CC#N)c1
InChIInChI=1S/C12H14N2O/c1-12(2,3)10-6-9(7-14-8-10)11(15)4-5-13/h6-8H,4H2,1-3H3
InChIKeyUHKCLEZCEYDRGP-UHFFFAOYSA-N
XLogP2.48
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile (CID 164967739) is 3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile is CC(C)(C)c1cncc(C(=O)CC#N)c1.
What is the InChIKey of 3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile?
The InChIKey is UHKCLEZCEYDRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-12(2,3)10-6-9(7-14-8-10)11(15)4-5-13/h6-8H,4H2,1-3H3.
What are the key properties of 3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile?
3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile has a molecular weight of 202.26 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-3-pyridinyl)-3-oxopropanenitrile is sourced from PubChem (CID 164967739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).