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

C13H14N2O — CID 103839482

IUPAC3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCC1(C)CC1C(=O)C(C#N)c1ccccn1
InChIInChI=1S/C13H14N2O/c1-13(2)7-10(13)12(16)9(8-14)11-5-3-4-6-15-11/h3-6,9-10H,7H2,1-2H3
InChIKeyDYBICRKWIVJOLX-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.30
Rot. Bonds3

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

3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 103839482) 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-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID103839482
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCC1(C)CC1C(=O)C(C#N)c1ccccn1
InChIInChI=1S/C13H14N2O/c1-13(2)7-10(13)12(16)9(8-14)11-5-3-4-6-15-11/h3-6,9-10H,7H2,1-2H3
InChIKeyDYBICRKWIVJOLX-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

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Related Compounds

3-(1-methylcyclopentyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908797
2-(2-chlorophenyl)-3-(2,2-dimethylcyclopropyl)-3-oxopropanenitrile
CID 107001679
(2R)-N-tert-butyl-2-cyano-2-pyridin-2-ylacetamide
CID 97253743
3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47179799
methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
CID 3528141
3-naphthalen-2-yl-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908818
S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate
CID 41038214
(2S)-5-cyclohexyl-3-oxo-2-pyridin-2-ylpentanenitrile
CID 95899867
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
(2S,4S)-4-(2,6-dichlorophenyl)-3-oxo-2-pyridin-2-ylpentanenitrile
CID 95619124
(2S)-3-(furan-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 2321213
N-[cyano(pyridin-2-yl)methyl]-N-methylcyclohexanecarboxamide
CID 82120784

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile (CID 103839482) is 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile is CC1(C)CC1C(=O)C(C#N)c1ccccn1.
What is the InChIKey of 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is DYBICRKWIVJOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-13(2)7-10(13)12(16)9(8-14)11-5-3-4-6-15-11/h3-6,9-10H,7H2,1-2H3.
What are the key properties of 3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile?
3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-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-2-ylpropanenitrile is sourced from PubChem (CID 103839482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).