3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile

C13H14N2O — CID 107001689

IUPAC3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESCC1(C)CC1C(=O)C(C#N)c1ccncc1
InChIInChI=1S/C13H14N2O/c1-13(2)7-11(13)12(16)10(8-14)9-3-5-15-6-4-9/h3-6,10-11H,7H2,1-2H3
InChIKeyAFSYVODNJJOYMA-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.30
Rot. Bonds3

About 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile

3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile (PubChem CID 107001689) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile
PubChem CID107001689
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESCC1(C)CC1C(=O)C(C#N)c1ccncc1
InChIInChI=1S/C13H14N2O/c1-13(2)7-11(13)12(16)10(8-14)9-3-5-15-6-4-9/h3-6,10-11H,7H2,1-2H3
InChIKeyAFSYVODNJJOYMA-UHFFFAOYSA-N
XLogP2.30
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-oxo-2-pyridin-4-yl-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 80525210
3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 103839482
2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile
CID 107001679
3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile
CID 104622216
3-oxo-2-pyridin-3-yl-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 80523694
3-oxo-2-pyridin-4-yloctanenitrile
CID 80525354
3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525341
2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179053
3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525361
3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525125
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525408
3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43334780

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The IUPAC name of 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile (CID 107001689) is 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile.
What is the SMILES notation for 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The canonical SMILES for 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile is CC1(C)CC1C(=O)C(C#N)c1ccncc1.
What is the InChIKey of 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The InChIKey is AFSYVODNJJOYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-13(2)7-11(13)12(16)10(8-14)9-3-5-15-6-4-9/h3-6,10-11H,7H2,1-2H3.
What are the key properties of 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile has a molecular weight of 214.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile is sourced from PubChem (CID 107001689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).