4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile

C13H16N2O — CID 80523756

IUPAC4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile
SMILESCCC(C)(C)C(=O)C(C#N)c1cccnc1
InChIInChI=1S/C13H16N2O/c1-4-13(2,3)12(16)11(8-14)10-6-5-7-15-9-10/h5-7,9,11H,4H2,1-3H3
InChIKeyXEJFTBACCHVIIW-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.69
Rot. Bonds4

About 4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile

4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile (PubChem CID 80523756) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile
PubChem CID80523756
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile
SMILESCCC(C)(C)C(=O)C(C#N)c1cccnc1
InChIInChI=1S/C13H16N2O/c1-4-13(2,3)12(16)11(8-14)10-6-5-7-15-9-10/h5-7,9,11H,4H2,1-3H3
InChIKeyXEJFTBACCHVIIW-UHFFFAOYSA-N
XLogP2.69
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
3-oxo-2-pyridin-3-ylundecanenitrile
CID 80523651
3-oxo-2-pyridin-3-yl-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 80523694
3-(1-methylcyclopentyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523719
3-(3-bromo-4-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 81472043
3-(3-methylfuran-2-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523816
3-(2-fluoro-3-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 81477793
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523673
3,3-dimethyl-4,4-dipyridin-3-ylbutanamide
CID 118946294
3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80521399
3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 107962546
4-amino-2,2-dimethyl-4-pyridin-3-ylbutanoic acid
CID 116938534

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile?
The IUPAC name of 4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile (CID 80523756) is 4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile.
What is the SMILES notation for 4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile?
The canonical SMILES for 4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile is CCC(C)(C)C(=O)C(C#N)c1cccnc1.
What is the InChIKey of 4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile?
The InChIKey is XEJFTBACCHVIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-4-13(2,3)12(16)11(8-14)10-6-5-7-15-9-10/h5-7,9,11H,4H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile?
4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile has a molecular weight of 216.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile is sourced from PubChem (CID 80523756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).