2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile

C12H15N3O — CID 101170126

IUPAC2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile
SMILESCCN(CC)C(C#N)C(=O)c1ccncc1
InChIInChI=1S/C12H15N3O/c1-3-15(4-2)11(9-13)12(16)10-5-7-14-8-6-10/h5-8,11H,3-4H2,1-2H3
InChIKeyKWUUWNPWBCXHDV-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.50
Rot. Bonds5

About 2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile

2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile (PubChem CID 101170126) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile.

Molecular Properties

Compound Name2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile
PubChem CID101170126
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile
SMILESCCN(CC)C(C#N)C(=O)c1ccncc1
InChIInChI=1S/C12H15N3O/c1-3-15(4-2)11(9-13)12(16)10-5-7-14-8-6-10/h5-8,11H,3-4H2,1-2H3
InChIKeyKWUUWNPWBCXHDV-UHFFFAOYSA-N
XLogP1.50
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyridine-4-carbonyl)butanenitrile
CID 43670500
(4-methyl-1-oxo-1-pyridin-4-ylpentan-2-yl) thiocyanate
CID 166023288
2-(diethylamino)-3-oxopentanenitrile
CID 22288438
2-(pyridine-4-carbonyl)butanoic acid
CID 53419303
(2S)-2-bromo-1-pyridin-4-ylpropan-1-one
CID 86316487
ethyl 2-fluoro-3-oxo-3-pyridin-4-ylpropanoate
CID 10330780
4-amino-2-methyl-1-pyridin-4-ylbutan-1-one
CID 116916055
N-(1-cyanobutan-2-yl)pyridine-4-carboxamide
CID 62648128
3-[ethyl(pyridin-4-ylmethyl)amino]butanenitrile
CID 61450672
butane;1-pyridin-4-ylethanone
CID 174655632
3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525341
N,N-bis(2-cyanoethyl)pyridine-4-carboxamide
CID 51179878

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile?
The IUPAC name of 2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile (CID 101170126) is 2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile.
What is the SMILES notation for 2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile?
The canonical SMILES for 2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile is CCN(CC)C(C#N)C(=O)c1ccncc1.
What is the InChIKey of 2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile?
The InChIKey is KWUUWNPWBCXHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-3-15(4-2)11(9-13)12(16)10-5-7-14-8-6-10/h5-8,11H,3-4H2,1-2H3.
What are the key properties of 2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile?
2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile has a molecular weight of 217.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3-oxo-3-pyridin-4-ylpropanenitrile is sourced from PubChem (CID 101170126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).